id sid tid token lemma pos cord-329840-f3dsu36p 1 1 key key NN cord-329840-f3dsu36p 1 2 : : : cord-329840-f3dsu36p 2 1 cord-329840-f3dsu36p cord-329840-f3dsu36p NNP cord-329840-f3dsu36p 2 2 authors author NNS cord-329840-f3dsu36p 2 3 : : : cord-329840-f3dsu36p 2 4 Hati Hati NNP cord-329840-f3dsu36p 2 5 , , , cord-329840-f3dsu36p 2 6 Sanchita Sanchita NNP cord-329840-f3dsu36p 2 7 ; ; : cord-329840-f3dsu36p 2 8 Bhattacharyya Bhattacharyya NNP cord-329840-f3dsu36p 2 9 , , , cord-329840-f3dsu36p 2 10 Sudeep Sudeep NNP cord-329840-f3dsu36p 2 11 title title NN cord-329840-f3dsu36p 2 12 : : : cord-329840-f3dsu36p 2 13 Impact impact NN cord-329840-f3dsu36p 2 14 of of IN cord-329840-f3dsu36p 2 15 Thiol Thiol NNP cord-329840-f3dsu36p 2 16 - - HYPH cord-329840-f3dsu36p 2 17 Disulfide Disulfide NNP cord-329840-f3dsu36p 2 18 Balance Balance NNP cord-329840-f3dsu36p 2 19 on on IN cord-329840-f3dsu36p 2 20 the the DT cord-329840-f3dsu36p 2 21 Binding Binding NNP cord-329840-f3dsu36p 2 22 of of IN cord-329840-f3dsu36p 2 23 Covid-19 Covid-19 NNP cord-329840-f3dsu36p 2 24 Spike Spike NNP cord-329840-f3dsu36p 2 25 Protein Protein NNP cord-329840-f3dsu36p 2 26 with with IN cord-329840-f3dsu36p 2 27 Angiotensin Angiotensin NNP cord-329840-f3dsu36p 2 28 Converting Converting NNP cord-329840-f3dsu36p 2 29 Enzyme Enzyme NNP cord-329840-f3dsu36p 2 30 2 2 CD cord-329840-f3dsu36p 2 31 Receptor Receptor NNP cord-329840-f3dsu36p 2 32 date date NN cord-329840-f3dsu36p 2 33 : : : cord-329840-f3dsu36p 2 34 2020 2020 CD cord-329840-f3dsu36p 2 35 - - HYPH cord-329840-f3dsu36p 2 36 05 05 CD cord-329840-f3dsu36p 2 37 - - HYPH cord-329840-f3dsu36p 2 38 11 11 CD cord-329840-f3dsu36p 2 39 journal journal NN cord-329840-f3dsu36p 2 40 : : : cord-329840-f3dsu36p 3 1 bioRxiv biorxiv IN cord-329840-f3dsu36p 3 2 DOI DOI NNP cord-329840-f3dsu36p 3 3 : : : cord-329840-f3dsu36p 4 1 10.1101/2020.05.07.083147 10.1101/2020.05.07.083147 CD cord-329840-f3dsu36p 4 2 sha sha NNP cord-329840-f3dsu36p 4 3 : : : cord-329840-f3dsu36p 4 4 69fdc051472b7160bc31f79f8aa04a6489ee8dfc 69fdc051472b7160bc31f79f8aa04a6489ee8dfc CD cord-329840-f3dsu36p 4 5 doc_id doc_id CD cord-329840-f3dsu36p 4 6 : : : cord-329840-f3dsu36p 4 7 329840 329840 CD cord-329840-f3dsu36p 4 8 cord_uid cord_uid NNS cord-329840-f3dsu36p 4 9 : : : cord-329840-f3dsu36p 4 10 f3dsu36p f3dsu36p PDT cord-329840-f3dsu36p 4 11 The the DT cord-329840-f3dsu36p 4 12 novel novel JJ cord-329840-f3dsu36p 4 13 coronavirus coronavirus NN cord-329840-f3dsu36p 4 14 , , , cord-329840-f3dsu36p 4 15 severe severe JJ cord-329840-f3dsu36p 4 16 acute acute JJ cord-329840-f3dsu36p 4 17 respiratory respiratory JJ cord-329840-f3dsu36p 4 18 syndrome syndrome NN cord-329840-f3dsu36p 4 19 coronavirus coronavirus NN cord-329840-f3dsu36p 4 20 2 2 CD cord-329840-f3dsu36p 4 21 ( ( -LRB- cord-329840-f3dsu36p 4 22 SARS SARS NNP cord-329840-f3dsu36p 4 23 - - HYPH cord-329840-f3dsu36p 4 24 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 4 25 ) ) -RRB- cord-329840-f3dsu36p 4 26 , , , cord-329840-f3dsu36p 4 27 has have VBZ cord-329840-f3dsu36p 4 28 led lead VBN cord-329840-f3dsu36p 4 29 to to IN cord-329840-f3dsu36p 4 30 an an DT cord-329840-f3dsu36p 4 31 ongoing ongoing JJ cord-329840-f3dsu36p 4 32 pandemic pandemic NN cord-329840-f3dsu36p 4 33 of of IN cord-329840-f3dsu36p 4 34 coronavirus coronavirus NN cord-329840-f3dsu36p 4 35 disease disease NN cord-329840-f3dsu36p 4 36 ( ( -LRB- cord-329840-f3dsu36p 4 37 COVID-19 COVID-19 NNP cord-329840-f3dsu36p 4 38 ) ) -RRB- cord-329840-f3dsu36p 4 39 , , , cord-329840-f3dsu36p 4 40 which which WDT cord-329840-f3dsu36p 4 41 started start VBD cord-329840-f3dsu36p 4 42 in in IN cord-329840-f3dsu36p 4 43 2019 2019 CD cord-329840-f3dsu36p 4 44 . . . cord-329840-f3dsu36p 5 1 This this DT cord-329840-f3dsu36p 5 2 is be VBZ cord-329840-f3dsu36p 5 3 a a DT cord-329840-f3dsu36p 5 4 member member NN cord-329840-f3dsu36p 5 5 of of IN cord-329840-f3dsu36p 5 6 Coronaviridae Coronaviridae NNP cord-329840-f3dsu36p 5 7 family family NN cord-329840-f3dsu36p 5 8 in in IN cord-329840-f3dsu36p 5 9 the the DT cord-329840-f3dsu36p 5 10 genus genus NN cord-329840-f3dsu36p 5 11 Betacoronavirus Betacoronavirus NNP cord-329840-f3dsu36p 5 12 , , , cord-329840-f3dsu36p 5 13 which which WDT cord-329840-f3dsu36p 5 14 also also RB cord-329840-f3dsu36p 5 15 includes include VBZ cord-329840-f3dsu36p 5 16 SARS SARS NNP cord-329840-f3dsu36p 5 17 - - HYPH cord-329840-f3dsu36p 5 18 CoV CoV NNP cord-329840-f3dsu36p 5 19 and and CC cord-329840-f3dsu36p 5 20 Middle Middle NNP cord-329840-f3dsu36p 5 21 East East NNP cord-329840-f3dsu36p 5 22 respiratory respiratory JJ cord-329840-f3dsu36p 5 23 syndrome syndrome NN cord-329840-f3dsu36p 5 24 coronavirus coronavirus NN cord-329840-f3dsu36p 5 25 ( ( -LRB- cord-329840-f3dsu36p 5 26 MERS MERS NNP cord-329840-f3dsu36p 5 27 - - HYPH cord-329840-f3dsu36p 5 28 CoV CoV NNP cord-329840-f3dsu36p 5 29 ) ) -RRB- cord-329840-f3dsu36p 5 30 . . . cord-329840-f3dsu36p 6 1 The the DT cord-329840-f3dsu36p 6 2 angiotensin angiotensin NN cord-329840-f3dsu36p 6 3 - - HYPH cord-329840-f3dsu36p 6 4 converting convert VBG cord-329840-f3dsu36p 6 5 enzyme enzyme NN cord-329840-f3dsu36p 6 6 2 2 CD cord-329840-f3dsu36p 6 7 ( ( -LRB- cord-329840-f3dsu36p 6 8 ACE2 ACE2 NNP cord-329840-f3dsu36p 6 9 ) ) -RRB- cord-329840-f3dsu36p 6 10 is be VBZ cord-329840-f3dsu36p 6 11 the the DT cord-329840-f3dsu36p 6 12 functional functional JJ cord-329840-f3dsu36p 6 13 receptor receptor NN cord-329840-f3dsu36p 6 14 for for IN cord-329840-f3dsu36p 6 15 SARS SARS NNP cord-329840-f3dsu36p 6 16 - - HYPH cord-329840-f3dsu36p 6 17 CoV CoV NNP cord-329840-f3dsu36p 6 18 and and CC cord-329840-f3dsu36p 6 19 SARS SARS NNP cord-329840-f3dsu36p 6 20 - - HYPH cord-329840-f3dsu36p 6 21 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 6 22 to to TO cord-329840-f3dsu36p 6 23 enter enter VB cord-329840-f3dsu36p 6 24 the the DT cord-329840-f3dsu36p 6 25 host host NN cord-329840-f3dsu36p 6 26 cells cell NNS cord-329840-f3dsu36p 6 27 . . . cord-329840-f3dsu36p 7 1 In in IN cord-329840-f3dsu36p 7 2 particular particular JJ cord-329840-f3dsu36p 7 3 , , , cord-329840-f3dsu36p 7 4 the the DT cord-329840-f3dsu36p 7 5 interaction interaction NN cord-329840-f3dsu36p 7 6 of of IN cord-329840-f3dsu36p 7 7 viral viral JJ cord-329840-f3dsu36p 7 8 spike spike NN cord-329840-f3dsu36p 7 9 proteins protein NNS cord-329840-f3dsu36p 7 10 with with IN cord-329840-f3dsu36p 7 11 ACE2 ACE2 NNP cord-329840-f3dsu36p 7 12 is be VBZ cord-329840-f3dsu36p 7 13 a a DT cord-329840-f3dsu36p 7 14 critical critical JJ cord-329840-f3dsu36p 7 15 step step NN cord-329840-f3dsu36p 7 16 in in IN cord-329840-f3dsu36p 7 17 the the DT cord-329840-f3dsu36p 7 18 viral viral JJ cord-329840-f3dsu36p 7 19 replication replication NN cord-329840-f3dsu36p 7 20 cycle cycle NN cord-329840-f3dsu36p 7 21 . . . cord-329840-f3dsu36p 8 1 The the DT cord-329840-f3dsu36p 8 2 receptor receptor NN cord-329840-f3dsu36p 8 3 binding bind VBG cord-329840-f3dsu36p 8 4 domain domain NN cord-329840-f3dsu36p 8 5 of of IN cord-329840-f3dsu36p 8 6 the the DT cord-329840-f3dsu36p 8 7 viral viral JJ cord-329840-f3dsu36p 8 8 spike spike NN cord-329840-f3dsu36p 8 9 proteins protein NNS cord-329840-f3dsu36p 8 10 and and CC cord-329840-f3dsu36p 8 11 ACE2 ACE2 NNP cord-329840-f3dsu36p 8 12 have have VBP cord-329840-f3dsu36p 8 13 several several JJ cord-329840-f3dsu36p 8 14 cysteine cysteine NN cord-329840-f3dsu36p 8 15 residues residue NNS cord-329840-f3dsu36p 8 16 . . . cord-329840-f3dsu36p 9 1 In in IN cord-329840-f3dsu36p 9 2 this this DT cord-329840-f3dsu36p 9 3 study study NN cord-329840-f3dsu36p 9 4 , , , cord-329840-f3dsu36p 9 5 the the DT cord-329840-f3dsu36p 9 6 role role NN cord-329840-f3dsu36p 9 7 of of IN cord-329840-f3dsu36p 9 8 thiol thiol NN cord-329840-f3dsu36p 9 9 - - HYPH cord-329840-f3dsu36p 9 10 disulfide disulfide NN cord-329840-f3dsu36p 9 11 balance balance NN cord-329840-f3dsu36p 9 12 on on IN cord-329840-f3dsu36p 9 13 the the DT cord-329840-f3dsu36p 9 14 interactions interaction NNS cord-329840-f3dsu36p 9 15 between between IN cord-329840-f3dsu36p 9 16 SARS SARS NNP cord-329840-f3dsu36p 9 17 - - HYPH cord-329840-f3dsu36p 9 18 CoV CoV NNP cord-329840-f3dsu36p 9 19 / / , cord-329840-f3dsu36p 9 20 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 9 21 spike spike NN cord-329840-f3dsu36p 9 22 proteins protein NNS cord-329840-f3dsu36p 9 23 and and CC cord-329840-f3dsu36p 9 24 ACE2 ACE2 NNP cord-329840-f3dsu36p 9 25 was be VBD cord-329840-f3dsu36p 9 26 investigated investigate VBN cord-329840-f3dsu36p 9 27 using use VBG cord-329840-f3dsu36p 9 28 molecular molecular JJ cord-329840-f3dsu36p 9 29 dynamic dynamic JJ cord-329840-f3dsu36p 9 30 simulations simulation NNS cord-329840-f3dsu36p 9 31 . . . cord-329840-f3dsu36p 10 1 The the DT cord-329840-f3dsu36p 10 2 study study NN cord-329840-f3dsu36p 10 3 revealed reveal VBD cord-329840-f3dsu36p 10 4 that that IN cord-329840-f3dsu36p 10 5 the the DT cord-329840-f3dsu36p 10 6 binding bind VBG cord-329840-f3dsu36p 10 7 affinity affinity NN cord-329840-f3dsu36p 10 8 was be VBD cord-329840-f3dsu36p 10 9 significantly significantly RB cord-329840-f3dsu36p 10 10 impaired impair VBN cord-329840-f3dsu36p 10 11 when when WRB cord-329840-f3dsu36p 10 12 all all PDT cord-329840-f3dsu36p 10 13 the the DT cord-329840-f3dsu36p 10 14 disulfide disulfide JJ cord-329840-f3dsu36p 10 15 bonds bond NNS cord-329840-f3dsu36p 10 16 of of IN cord-329840-f3dsu36p 10 17 both both CC cord-329840-f3dsu36p 10 18 ACE2 ACE2 NNP cord-329840-f3dsu36p 10 19 and and CC cord-329840-f3dsu36p 10 20 SARS SARS NNP cord-329840-f3dsu36p 10 21 - - HYPH cord-329840-f3dsu36p 10 22 CoV CoV NNP cord-329840-f3dsu36p 10 23 / / , cord-329840-f3dsu36p 10 24 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 10 25 spike spike NN cord-329840-f3dsu36p 10 26 proteins protein NNS cord-329840-f3dsu36p 10 27 were be VBD cord-329840-f3dsu36p 10 28 reduced reduce VBN cord-329840-f3dsu36p 10 29 to to IN cord-329840-f3dsu36p 10 30 thiol thiol NN cord-329840-f3dsu36p 10 31 groups group NNS cord-329840-f3dsu36p 10 32 . . . cord-329840-f3dsu36p 11 1 The the DT cord-329840-f3dsu36p 11 2 impact impact NN cord-329840-f3dsu36p 11 3 on on IN cord-329840-f3dsu36p 11 4 the the DT cord-329840-f3dsu36p 11 5 binding bind VBG cord-329840-f3dsu36p 11 6 affinity affinity NN cord-329840-f3dsu36p 11 7 was be VBD cord-329840-f3dsu36p 11 8 less less RBR cord-329840-f3dsu36p 11 9 severe severe JJ cord-329840-f3dsu36p 11 10 when when WRB cord-329840-f3dsu36p 11 11 the the DT cord-329840-f3dsu36p 11 12 disulfide disulfide JJ cord-329840-f3dsu36p 11 13 bridges bridge NNS cord-329840-f3dsu36p 11 14 of of IN cord-329840-f3dsu36p 11 15 only only RB cord-329840-f3dsu36p 11 16 one one CD cord-329840-f3dsu36p 11 17 of of IN cord-329840-f3dsu36p 11 18 the the DT cord-329840-f3dsu36p 11 19 binding bind VBG cord-329840-f3dsu36p 11 20 partners partner NNS cord-329840-f3dsu36p 11 21 were be VBD cord-329840-f3dsu36p 11 22 reduced reduce VBN cord-329840-f3dsu36p 11 23 to to IN cord-329840-f3dsu36p 11 24 thiols thiol NNS cord-329840-f3dsu36p 11 25 . . . cord-329840-f3dsu36p 12 1 This this DT cord-329840-f3dsu36p 12 2 computational computational JJ cord-329840-f3dsu36p 12 3 finding finding NN cord-329840-f3dsu36p 12 4 provides provide VBZ cord-329840-f3dsu36p 12 5 a a DT cord-329840-f3dsu36p 12 6 molecular molecular JJ cord-329840-f3dsu36p 12 7 basis basis NN cord-329840-f3dsu36p 12 8 for for IN cord-329840-f3dsu36p 12 9 the the DT cord-329840-f3dsu36p 12 10 severity severity NN cord-329840-f3dsu36p 12 11 of of IN cord-329840-f3dsu36p 12 12 COVID-19 covid-19 JJ cord-329840-f3dsu36p 12 13 infection infection NN cord-329840-f3dsu36p 12 14 due due IN cord-329840-f3dsu36p 12 15 to to IN cord-329840-f3dsu36p 12 16 the the DT cord-329840-f3dsu36p 12 17 oxidative oxidative JJ cord-329840-f3dsu36p 12 18 stress stress NN cord-329840-f3dsu36p 12 19 . . . cord-329840-f3dsu36p 13 1 The the DT cord-329840-f3dsu36p 13 2 novel novel JJ cord-329840-f3dsu36p 13 3 coronavirus coronavirus NN cord-329840-f3dsu36p 13 4 known know VBN cord-329840-f3dsu36p 13 5 as as IN cord-329840-f3dsu36p 13 6 severe severe JJ cord-329840-f3dsu36p 13 7 acute acute JJ cord-329840-f3dsu36p 13 8 respiratory respiratory JJ cord-329840-f3dsu36p 13 9 syndrome syndrome NN cord-329840-f3dsu36p 13 10 coronavirus coronavirus NN cord-329840-f3dsu36p 13 11 2 2 CD cord-329840-f3dsu36p 14 1 ( ( -LRB- cord-329840-f3dsu36p 14 2 SARS SARS NNP cord-329840-f3dsu36p 14 3 - - HYPH cord-329840-f3dsu36p 14 4 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 14 5 ) ) -RRB- cord-329840-f3dsu36p 14 6 or or CC cord-329840-f3dsu36p 14 7 simply simply RB cord-329840-f3dsu36p 14 8 COVID-19 covid-19 VB cord-329840-f3dsu36p 14 9 is be VBZ cord-329840-f3dsu36p 14 10 the the DT cord-329840-f3dsu36p 14 11 seventh seventh JJ cord-329840-f3dsu36p 14 12 member member NN cord-329840-f3dsu36p 14 13 of of IN cord-329840-f3dsu36p 14 14 the the DT cord-329840-f3dsu36p 14 15 coronavirus coronavirus NN cord-329840-f3dsu36p 14 16 family family NN cord-329840-f3dsu36p 14 17 . . . cord-329840-f3dsu36p 15 1 1 1 LS cord-329840-f3dsu36p 16 1 The the DT cord-329840-f3dsu36p 16 2 other other JJ cord-329840-f3dsu36p 16 3 two two CD cord-329840-f3dsu36p 16 4 viruses virus NNS cord-329840-f3dsu36p 16 5 in in IN cord-329840-f3dsu36p 16 6 this this DT cord-329840-f3dsu36p 16 7 family family NN cord-329840-f3dsu36p 16 8 that that WDT cord-329840-f3dsu36p 16 9 infect infect VBP cord-329840-f3dsu36p 16 10 humans human NNS cord-329840-f3dsu36p 16 11 are be VBP cord-329840-f3dsu36p 16 12 severe severe JJ cord-329840-f3dsu36p 16 13 acute acute JJ cord-329840-f3dsu36p 16 14 respiratory respiratory JJ cord-329840-f3dsu36p 16 15 syndrome syndrome NN cord-329840-f3dsu36p 16 16 coronavirus coronavirus NN cord-329840-f3dsu36p 16 17 ( ( -LRB- cord-329840-f3dsu36p 16 18 SARS SARS NNP cord-329840-f3dsu36p 16 19 - - HYPH cord-329840-f3dsu36p 16 20 CoV CoV NNP cord-329840-f3dsu36p 16 21 ) ) -RRB- cord-329840-f3dsu36p 16 22 and and CC cord-329840-f3dsu36p 16 23 Middle Middle NNP cord-329840-f3dsu36p 16 24 East East NNP cord-329840-f3dsu36p 16 25 respiratory respiratory JJ cord-329840-f3dsu36p 16 26 syndrome syndrome NN cord-329840-f3dsu36p 16 27 coronavirus coronavirus NN cord-329840-f3dsu36p 16 28 ( ( -LRB- cord-329840-f3dsu36p 16 29 MERS MERS NNP cord-329840-f3dsu36p 16 30 - - HYPH cord-329840-f3dsu36p 16 31 CoV CoV NNP cord-329840-f3dsu36p 16 32 ) ) -RRB- cord-329840-f3dsu36p 16 33 . . . cord-329840-f3dsu36p 17 1 These these DT cord-329840-f3dsu36p 17 2 are be VBP cord-329840-f3dsu36p 17 3 positive positive JJ cord-329840-f3dsu36p 17 4 - - HYPH cord-329840-f3dsu36p 17 5 sense sense NN cord-329840-f3dsu36p 17 6 , , , cord-329840-f3dsu36p 17 7 single single JJ cord-329840-f3dsu36p 17 8 - - HYPH cord-329840-f3dsu36p 17 9 strand strand NN cord-329840-f3dsu36p 17 10 enveloped envelop VBN cord-329840-f3dsu36p 17 11 RNA RNA NNP cord-329840-f3dsu36p 17 12 viruses virus NNS cord-329840-f3dsu36p 17 13 . . . cord-329840-f3dsu36p 18 1 The the DT cord-329840-f3dsu36p 18 2 coronavirus coronavirus NN cord-329840-f3dsu36p 18 3 particles particle NNS cord-329840-f3dsu36p 18 4 contain contain VBP cord-329840-f3dsu36p 18 5 four four CD cord-329840-f3dsu36p 18 6 main main JJ cord-329840-f3dsu36p 18 7 structural structural JJ cord-329840-f3dsu36p 18 8 proteins protein NNS cord-329840-f3dsu36p 18 9 : : : cord-329840-f3dsu36p 18 10 the the DT cord-329840-f3dsu36p 18 11 spike spike NN cord-329840-f3dsu36p 18 12 , , , cord-329840-f3dsu36p 18 13 membrane membrane NN cord-329840-f3dsu36p 18 14 , , , cord-329840-f3dsu36p 18 15 envelope envelope NN cord-329840-f3dsu36p 18 16 , , , cord-329840-f3dsu36p 18 17 and and CC cord-329840-f3dsu36p 18 18 nucleocapsid nucleocapsid NN cord-329840-f3dsu36p 18 19 . . . cord-329840-f3dsu36p 19 1 [ [ -LRB- cord-329840-f3dsu36p 19 2 1 1 CD cord-329840-f3dsu36p 19 3 ] ] -RRB- cord-329840-f3dsu36p 19 4 [ [ -LRB- cord-329840-f3dsu36p 19 5 2 2 CD cord-329840-f3dsu36p 19 6 ] ] -RRB- cord-329840-f3dsu36p 20 1 The the DT cord-329840-f3dsu36p 20 2 spike spike NN cord-329840-f3dsu36p 20 3 protein protein NN cord-329840-f3dsu36p 20 4 protrudes protrude VBZ cord-329840-f3dsu36p 20 5 from from IN cord-329840-f3dsu36p 20 6 the the DT cord-329840-f3dsu36p 20 7 envelope envelope NN cord-329840-f3dsu36p 20 8 of of IN cord-329840-f3dsu36p 20 9 the the DT cord-329840-f3dsu36p 20 10 virion virion NN cord-329840-f3dsu36p 20 11 and and CC cord-329840-f3dsu36p 20 12 consists consist VBZ cord-329840-f3dsu36p 20 13 of of IN cord-329840-f3dsu36p 20 14 two two CD cord-329840-f3dsu36p 20 15 subunits subunit NNS cord-329840-f3dsu36p 20 16 ; ; : cord-329840-f3dsu36p 20 17 a a DT cord-329840-f3dsu36p 20 18 receptor receptor NN cord-329840-f3dsu36p 20 19 - - HYPH cord-329840-f3dsu36p 20 20 binding bind VBG cord-329840-f3dsu36p 20 21 domain domain NN cord-329840-f3dsu36p 20 22 ( ( -LRB- cord-329840-f3dsu36p 20 23 RBD RBD NNP cord-329840-f3dsu36p 20 24 ) ) -RRB- cord-329840-f3dsu36p 20 25 that that WDT cord-329840-f3dsu36p 20 26 interacts interact VBZ cord-329840-f3dsu36p 20 27 with with IN cord-329840-f3dsu36p 20 28 the the DT cord-329840-f3dsu36p 20 29 receptor receptor NN cord-329840-f3dsu36p 20 30 proteins protein NNS cord-329840-f3dsu36p 20 31 of of IN cord-329840-f3dsu36p 20 32 host host NN cord-329840-f3dsu36p 20 33 cells cell NNS cord-329840-f3dsu36p 20 34 and and CC cord-329840-f3dsu36p 20 35 a a DT cord-329840-f3dsu36p 20 36 second second JJ cord-329840-f3dsu36p 20 37 subunit subunit NN cord-329840-f3dsu36p 20 38 that that WDT cord-329840-f3dsu36p 20 39 facilitates facilitate VBZ cord-329840-f3dsu36p 20 40 fusion fusion NN cord-329840-f3dsu36p 20 41 of of IN cord-329840-f3dsu36p 20 42 the the DT cord-329840-f3dsu36p 20 43 viral viral JJ cord-329840-f3dsu36p 20 44 membrane membrane NN cord-329840-f3dsu36p 20 45 into into IN cord-329840-f3dsu36p 20 46 the the DT cord-329840-f3dsu36p 20 47 host host NN cord-329840-f3dsu36p 20 48 cell cell NN cord-329840-f3dsu36p 20 49 membrane membrane NN cord-329840-f3dsu36p 20 50 . . . cord-329840-f3dsu36p 21 1 Recent recent JJ cord-329840-f3dsu36p 21 2 studies study NNS cord-329840-f3dsu36p 21 3 showed show VBD cord-329840-f3dsu36p 21 4 that that IN cord-329840-f3dsu36p 21 5 RBD RBD NNP cord-329840-f3dsu36p 21 6 of of IN cord-329840-f3dsu36p 21 7 spike spike NN cord-329840-f3dsu36p 21 8 proteins protein NNS cord-329840-f3dsu36p 21 9 of of IN cord-329840-f3dsu36p 21 10 SARS SARS NNP cord-329840-f3dsu36p 21 11 - - HYPH cord-329840-f3dsu36p 21 12 CoV CoV NNP cord-329840-f3dsu36p 21 13 and and CC cord-329840-f3dsu36p 21 14 SARS SARS NNP cord-329840-f3dsu36p 21 15 - - : cord-329840-f3dsu36p 21 16 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 21 17 interact interact VBP cord-329840-f3dsu36p 21 18 with with IN cord-329840-f3dsu36p 21 19 angiotensin angiotensin NN cord-329840-f3dsu36p 21 20 - - HYPH cord-329840-f3dsu36p 21 21 converting convert VBG cord-329840-f3dsu36p 21 22 enzyme enzyme NN cord-329840-f3dsu36p 21 23 2 2 CD cord-329840-f3dsu36p 21 24 ( ( -LRB- cord-329840-f3dsu36p 21 25 ACE2 ACE2 NNP cord-329840-f3dsu36p 21 26 ) ) -RRB- cord-329840-f3dsu36p 21 27 . . . cord-329840-f3dsu36p 22 1 ACE2 ACE2 NNP cord-329840-f3dsu36p 22 2 belongs belong VBZ cord-329840-f3dsu36p 22 3 to to IN cord-329840-f3dsu36p 22 4 the the DT cord-329840-f3dsu36p 22 5 membrane membrane NN cord-329840-f3dsu36p 22 6 - - HYPH cord-329840-f3dsu36p 22 7 bound bind VBN cord-329840-f3dsu36p 22 8 carboxydipeptidase carboxydipeptidase NN cord-329840-f3dsu36p 22 9 family family NN cord-329840-f3dsu36p 22 10 . . . cord-329840-f3dsu36p 23 1 It -PRON- PRP cord-329840-f3dsu36p 23 2 is be VBZ cord-329840-f3dsu36p 23 3 attached attach VBN cord-329840-f3dsu36p 23 4 to to IN cord-329840-f3dsu36p 23 5 the the DT cord-329840-f3dsu36p 23 6 outer outer JJ cord-329840-f3dsu36p 23 7 surfaces surface NNS cord-329840-f3dsu36p 23 8 of of IN cord-329840-f3dsu36p 23 9 cells cell NNS cord-329840-f3dsu36p 23 10 and and CC cord-329840-f3dsu36p 23 11 is be VBZ cord-329840-f3dsu36p 23 12 widely widely RB cord-329840-f3dsu36p 23 13 distributed distribute VBN cord-329840-f3dsu36p 23 14 in in IN cord-329840-f3dsu36p 23 15 the the DT cord-329840-f3dsu36p 23 16 human human JJ cord-329840-f3dsu36p 23 17 body body NN cord-329840-f3dsu36p 23 18 . . . cord-329840-f3dsu36p 24 1 In in IN cord-329840-f3dsu36p 24 2 particular particular JJ cord-329840-f3dsu36p 24 3 , , , cord-329840-f3dsu36p 24 4 higher high JJR cord-329840-f3dsu36p 24 5 expression expression NN cord-329840-f3dsu36p 24 6 of of IN cord-329840-f3dsu36p 24 7 ACE2 ACE2 NNP cord-329840-f3dsu36p 24 8 is be VBZ cord-329840-f3dsu36p 24 9 observed observe VBN cord-329840-f3dsu36p 24 10 in in IN cord-329840-f3dsu36p 24 11 organs organ NNS cord-329840-f3dsu36p 24 12 such such JJ cord-329840-f3dsu36p 24 13 as as IN cord-329840-f3dsu36p 24 14 small small JJ cord-329840-f3dsu36p 24 15 intestine intestine NN cord-329840-f3dsu36p 24 16 , , , cord-329840-f3dsu36p 24 17 colon colon NN cord-329840-f3dsu36p 24 18 , , , cord-329840-f3dsu36p 24 19 kidney kidney NN cord-329840-f3dsu36p 24 20 , , , cord-329840-f3dsu36p 24 21 and and CC cord-329840-f3dsu36p 24 22 heart heart NN cord-329840-f3dsu36p 24 23 , , , cord-329840-f3dsu36p 24 24 while while IN cord-329840-f3dsu36p 24 25 ACE2 ACE2 NNP cord-329840-f3dsu36p 24 26 expression expression NN cord-329840-f3dsu36p 24 27 is be VBZ cord-329840-f3dsu36p 24 28 comparatively comparatively RB cord-329840-f3dsu36p 24 29 lower low JJR cord-329840-f3dsu36p 24 30 in in IN cord-329840-f3dsu36p 24 31 liver liver NN cord-329840-f3dsu36p 24 32 and and CC cord-329840-f3dsu36p 24 33 lungs lung NNS cord-329840-f3dsu36p 24 34 . . . cord-329840-f3dsu36p 25 1 [ [ -LRB- cord-329840-f3dsu36p 25 2 3 3 CD cord-329840-f3dsu36p 25 3 ] ] -RRB- cord-329840-f3dsu36p 25 4 [ [ -LRB- cord-329840-f3dsu36p 25 5 4 4 CD cord-329840-f3dsu36p 25 6 ] ] -RRB- cord-329840-f3dsu36p 26 1 The the DT cord-329840-f3dsu36p 26 2 role role NN cord-329840-f3dsu36p 26 3 of of IN cord-329840-f3dsu36p 26 4 oxidative oxidative JJ cord-329840-f3dsu36p 26 5 stress stress NN cord-329840-f3dsu36p 26 6 on on IN cord-329840-f3dsu36p 26 7 the the DT cord-329840-f3dsu36p 26 8 binding binding NN cord-329840-f3dsu36p 26 9 of of IN cord-329840-f3dsu36p 26 10 viral viral JJ cord-329840-f3dsu36p 26 11 proteins protein NNS cord-329840-f3dsu36p 26 12 on on IN cord-329840-f3dsu36p 26 13 the the DT cord-329840-f3dsu36p 26 14 host host NN cord-329840-f3dsu36p 26 15 cell cell NN cord-329840-f3dsu36p 26 16 surface surface NN cord-329840-f3dsu36p 26 17 receptors receptor NNS cord-329840-f3dsu36p 26 18 is be VBZ cord-329840-f3dsu36p 26 19 a a DT cord-329840-f3dsu36p 26 20 relatively relatively RB cord-329840-f3dsu36p 26 21 underexplored underexplored JJ cord-329840-f3dsu36p 26 22 area area NN cord-329840-f3dsu36p 26 23 of of IN cord-329840-f3dsu36p 26 24 biomedical biomedical JJ cord-329840-f3dsu36p 26 25 research research NN cord-329840-f3dsu36p 26 26 . . . cord-329840-f3dsu36p 27 1 [ [ -LRB- cord-329840-f3dsu36p 27 2 5 5 CD cord-329840-f3dsu36p 27 3 ] ] -RRB- cord-329840-f3dsu36p 27 4 [ [ -LRB- cord-329840-f3dsu36p 27 5 6 6 CD cord-329840-f3dsu36p 27 6 ] ] -RRB- cord-329840-f3dsu36p 27 7 [ [ -LRB- cord-329840-f3dsu36p 27 8 7 7 CD cord-329840-f3dsu36p 27 9 ] ] -RRB- cord-329840-f3dsu36p 28 1 [ [ -LRB- cord-329840-f3dsu36p 28 2 8 8 CD cord-329840-f3dsu36p 28 3 ] ] -RRB- cord-329840-f3dsu36p 28 4 [ [ -LRB- cord-329840-f3dsu36p 28 5 9 9 CD cord-329840-f3dsu36p 28 6 ] ] -RRB- cord-329840-f3dsu36p 28 7 [ [ -LRB- cord-329840-f3dsu36p 28 8 10 10 CD cord-329840-f3dsu36p 28 9 ] ] -RRB- cord-329840-f3dsu36p 29 1 Previous previous JJ cord-329840-f3dsu36p 29 2 studies study NNS cord-329840-f3dsu36p 29 3 have have VBP cord-329840-f3dsu36p 29 4 indicated indicate VBN cord-329840-f3dsu36p 29 5 that that IN cord-329840-f3dsu36p 29 6 the the DT cord-329840-f3dsu36p 29 7 entry entry NN cord-329840-f3dsu36p 29 8 of of IN cord-329840-f3dsu36p 29 9 viral viral JJ cord-329840-f3dsu36p 29 10 glycoprotein glycoprotein NN cord-329840-f3dsu36p 29 11 is be VBZ cord-329840-f3dsu36p 29 12 impacted impact VBN cord-329840-f3dsu36p 29 13 by by IN cord-329840-f3dsu36p 29 14 thiol thiol NN cord-329840-f3dsu36p 29 15 - - HYPH cord-329840-f3dsu36p 29 16 disulfide disulfide NN cord-329840-f3dsu36p 29 17 balance balance NN cord-329840-f3dsu36p 29 18 on on IN cord-329840-f3dsu36p 29 19 the the DT cord-329840-f3dsu36p 29 20 cell cell NN cord-329840-f3dsu36p 29 21 surface surface NN cord-329840-f3dsu36p 29 22 . . . cord-329840-f3dsu36p 30 1 5 5 LS cord-329840-f3dsu36p 30 2 , , , cord-329840-f3dsu36p 30 3 [ [ -LRB- cord-329840-f3dsu36p 30 4 7 7 CD cord-329840-f3dsu36p 30 5 ] ] -RRB- cord-329840-f3dsu36p 30 6 [ [ -LRB- cord-329840-f3dsu36p 30 7 8 8 CD cord-329840-f3dsu36p 30 8 ] ] -RRB- cord-329840-f3dsu36p 30 9 [ [ -LRB- cord-329840-f3dsu36p 30 10 9 9 CD cord-329840-f3dsu36p 30 11 ] ] -RRB- cord-329840-f3dsu36p 30 12 [ [ -LRB- cord-329840-f3dsu36p 30 13 11 11 CD cord-329840-f3dsu36p 30 14 ] ] -RRB- cord-329840-f3dsu36p 30 15 [ [ -LRB- cord-329840-f3dsu36p 30 16 12 12 CD cord-329840-f3dsu36p 30 17 ] ] -RRB- cord-329840-f3dsu36p 31 1 Any any DT cord-329840-f3dsu36p 31 2 perturbations perturbation NNS cord-329840-f3dsu36p 31 3 in in IN cord-329840-f3dsu36p 31 4 the the DT cord-329840-f3dsu36p 31 5 thiol thiol NN cord-329840-f3dsu36p 31 6 - - HYPH cord-329840-f3dsu36p 31 7 disulfide disulfide NN cord-329840-f3dsu36p 31 8 equilibrium equilibrium NN cord-329840-f3dsu36p 31 9 has have VBZ cord-329840-f3dsu36p 31 10 also also RB cord-329840-f3dsu36p 31 11 been be VBN cord-329840-f3dsu36p 31 12 found find VBN cord-329840-f3dsu36p 31 13 to to TO cord-329840-f3dsu36p 31 14 deter deter VB cord-329840-f3dsu36p 31 15 the the DT cord-329840-f3dsu36p 31 16 entry entry NN cord-329840-f3dsu36p 31 17 of of IN cord-329840-f3dsu36p 31 18 viruses virus NNS cord-329840-f3dsu36p 31 19 into into IN cord-329840-f3dsu36p 31 20 their -PRON- PRP$ cord-329840-f3dsu36p 31 21 target target NN cord-329840-f3dsu36p 31 22 cells cell NNS cord-329840-f3dsu36p 31 23 . . . cord-329840-f3dsu36p 32 1 5 5 LS cord-329840-f3dsu36p 33 1 The the DT cord-329840-f3dsu36p 33 2 first first JJ cord-329840-f3dsu36p 33 3 step step NN cord-329840-f3dsu36p 33 4 of of IN cord-329840-f3dsu36p 33 5 the the DT cord-329840-f3dsu36p 33 6 viral viral JJ cord-329840-f3dsu36p 33 7 entry entry NN cord-329840-f3dsu36p 33 8 involves involve VBZ cord-329840-f3dsu36p 33 9 binding binding NN cord-329840-f3dsu36p 33 10 of of IN cord-329840-f3dsu36p 33 11 the the DT cord-329840-f3dsu36p 33 12 viral viral JJ cord-329840-f3dsu36p 33 13 envelop envelop NN cord-329840-f3dsu36p 33 14 protein protein NN cord-329840-f3dsu36p 33 15 onto onto IN cord-329840-f3dsu36p 33 16 a a DT cord-329840-f3dsu36p 33 17 cellular cellular JJ cord-329840-f3dsu36p 33 18 receptor receptor NN cord-329840-f3dsu36p 33 19 . . . cord-329840-f3dsu36p 34 1 This this DT cord-329840-f3dsu36p 34 2 is be VBZ cord-329840-f3dsu36p 34 3 followed follow VBN cord-329840-f3dsu36p 34 4 by by IN cord-329840-f3dsu36p 34 5 endocytosis endocytosis NN cord-329840-f3dsu36p 34 6 , , , cord-329840-f3dsu36p 34 7 after after IN cord-329840-f3dsu36p 34 8 which which WDT cord-329840-f3dsu36p 34 9 conformational conformational JJ cord-329840-f3dsu36p 34 10 changes change NNS cord-329840-f3dsu36p 34 11 of of IN cord-329840-f3dsu36p 34 12 the the DT cord-329840-f3dsu36p 34 13 viral viral JJ cord-329840-f3dsu36p 34 14 protein protein NN cord-329840-f3dsu36p 34 15 helps help VBZ cord-329840-f3dsu36p 34 16 the the DT cord-329840-f3dsu36p 34 17 induction induction NN cord-329840-f3dsu36p 34 18 of of IN cord-329840-f3dsu36p 34 19 the the DT cord-329840-f3dsu36p 34 20 viral viral JJ cord-329840-f3dsu36p 34 21 protein protein NN cord-329840-f3dsu36p 34 22 into into IN cord-329840-f3dsu36p 34 23 the the DT cord-329840-f3dsu36p 34 24 endosomal endosomal NNP cord-329840-f3dsu36p 34 25 membrane membrane NN cord-329840-f3dsu36p 34 26 , , , cord-329840-f3dsu36p 34 27 finally finally RB cord-329840-f3dsu36p 34 28 releasing release VBG cord-329840-f3dsu36p 34 29 the the DT cord-329840-f3dsu36p 34 30 viral viral JJ cord-329840-f3dsu36p 34 31 content content NN cord-329840-f3dsu36p 34 32 into into IN cord-329840-f3dsu36p 34 33 the the DT cord-329840-f3dsu36p 34 34 cell cell NN cord-329840-f3dsu36p 34 35 . . . cord-329840-f3dsu36p 35 1 These these DT cord-329840-f3dsu36p 35 2 conformational conformational JJ cord-329840-f3dsu36p 35 3 changes change NNS cord-329840-f3dsu36p 35 4 are be VBP cord-329840-f3dsu36p 35 5 mediated mediate VBN cord-329840-f3dsu36p 35 6 by by IN cord-329840-f3dsu36p 35 7 pH pH NNP cord-329840-f3dsu36p 35 8 changes change NNS cord-329840-f3dsu36p 35 9 as as RB cord-329840-f3dsu36p 35 10 well well RB cord-329840-f3dsu36p 35 11 as as IN cord-329840-f3dsu36p 35 12 the the DT cord-329840-f3dsu36p 35 13 conversion conversion NN cord-329840-f3dsu36p 35 14 of of IN cord-329840-f3dsu36p 35 15 disulfide disulfide NN cord-329840-f3dsu36p 35 16 to to IN cord-329840-f3dsu36p 35 17 thiol thiol NN cord-329840-f3dsu36p 35 18 group group NN cord-329840-f3dsu36p 35 19 of of IN cord-329840-f3dsu36p 35 20 the the DT cord-329840-f3dsu36p 35 21 viral viral JJ cord-329840-f3dsu36p 35 22 spike spike NN cord-329840-f3dsu36p 35 23 protein protein NN cord-329840-f3dsu36p 35 24 . . . cord-329840-f3dsu36p 36 1 7 7 CD cord-329840-f3dsu36p 37 1 Several several JJ cord-329840-f3dsu36p 37 2 cell cell NN cord-329840-f3dsu36p 37 3 surface surface NN cord-329840-f3dsu36p 37 4 oxidoreductases oxidoreductase NNS cord-329840-f3dsu36p 37 5 9 9 CD cord-329840-f3dsu36p 37 6 regulate regulate VBP cord-329840-f3dsu36p 37 7 the the DT cord-329840-f3dsu36p 37 8 thiol thiol NN cord-329840-f3dsu36p 37 9 - - HYPH cord-329840-f3dsu36p 37 10 disulfide disulfide NN cord-329840-f3dsu36p 37 11 exchange exchange NN cord-329840-f3dsu36p 37 12 , , , cord-329840-f3dsu36p 37 13 responsible responsible JJ cord-329840-f3dsu36p 37 14 for for IN cord-329840-f3dsu36p 37 15 conformational conformational JJ cord-329840-f3dsu36p 37 16 changes change NNS cord-329840-f3dsu36p 37 17 of of IN cord-329840-f3dsu36p 37 18 viral viral JJ cord-329840-f3dsu36p 37 19 proteins protein NNS cord-329840-f3dsu36p 37 20 needed need VBN cord-329840-f3dsu36p 37 21 for for IN cord-329840-f3dsu36p 37 22 virus virus NN cord-329840-f3dsu36p 37 23 entry entry NN cord-329840-f3dsu36p 37 24 into into IN cord-329840-f3dsu36p 37 25 host host NN cord-329840-f3dsu36p 37 26 cells cell NNS cord-329840-f3dsu36p 37 27 . . . cord-329840-f3dsu36p 38 1 In in IN cord-329840-f3dsu36p 38 2 the the DT cord-329840-f3dsu36p 38 3 backdrop backdrop NN cord-329840-f3dsu36p 38 4 of of IN cord-329840-f3dsu36p 38 5 significant significant JJ cord-329840-f3dsu36p 38 6 mortality mortality NN cord-329840-f3dsu36p 38 7 rate rate NN cord-329840-f3dsu36p 38 8 for for IN cord-329840-f3dsu36p 38 9 SARS SARS NNP cord-329840-f3dsu36p 38 10 - - HYPH cord-329840-f3dsu36p 38 11 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 38 12 ( ( -LRB- cord-329840-f3dsu36p 38 13 hereinafter hereinafter NNP cord-329840-f3dsu36p 38 14 referred refer VBD cord-329840-f3dsu36p 38 15 to to IN cord-329840-f3dsu36p 38 16 as as IN cord-329840-f3dsu36p 38 17 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 38 18 ) ) -RRB- cord-329840-f3dsu36p 38 19 infection infection NN cord-329840-f3dsu36p 38 20 , , , cord-329840-f3dsu36p 38 21 it -PRON- PRP cord-329840-f3dsu36p 38 22 is be VBZ cord-329840-f3dsu36p 38 23 important important JJ cord-329840-f3dsu36p 38 24 to to TO cord-329840-f3dsu36p 38 25 know know VB cord-329840-f3dsu36p 38 26 if if IN cord-329840-f3dsu36p 38 27 the the DT cord-329840-f3dsu36p 38 28 thiol thiol NN cord-329840-f3dsu36p 38 29 - - HYPH cord-329840-f3dsu36p 38 30 disulfide disulfide NN cord-329840-f3dsu36p 38 31 balance balance NN cord-329840-f3dsu36p 38 32 plays play VBZ cord-329840-f3dsu36p 38 33 any any DT cord-329840-f3dsu36p 38 34 role role NN cord-329840-f3dsu36p 38 35 on on IN cord-329840-f3dsu36p 38 36 the the DT cord-329840-f3dsu36p 38 37 binding binding NN cord-329840-f3dsu36p 38 38 of of IN cord-329840-f3dsu36p 38 39 the the DT cord-329840-f3dsu36p 38 40 spike spike NN cord-329840-f3dsu36p 38 41 glycoprotein glycoprotein NN cord-329840-f3dsu36p 38 42 on on RP cord-329840-f3dsu36p 38 43 to to IN cord-329840-f3dsu36p 38 44 the the DT cord-329840-f3dsu36p 38 45 host host NN cord-329840-f3dsu36p 38 46 cell cell NN cord-329840-f3dsu36p 38 47 receptor receptor NN cord-329840-f3dsu36p 38 48 protein protein NN cord-329840-f3dsu36p 38 49 ACE2 ACE2 NNP cord-329840-f3dsu36p 38 50 . . . cord-329840-f3dsu36p 39 1 A a DT cord-329840-f3dsu36p 39 2 recent recent JJ cord-329840-f3dsu36p 39 3 study study NN cord-329840-f3dsu36p 39 4 with with IN cord-329840-f3dsu36p 39 5 the the DT cord-329840-f3dsu36p 39 6 spike spike NN cord-329840-f3dsu36p 39 7 glycoprotein glycoprotein NN cord-329840-f3dsu36p 39 8 of of IN cord-329840-f3dsu36p 39 9 SARS SARS NNP cord-329840-f3dsu36p 39 10 - - HYPH cord-329840-f3dsu36p 39 11 CoV CoV NNP cord-329840-f3dsu36p 39 12 ( ( -LRB- cord-329840-f3dsu36p 39 13 hereinafter hereinafter NNP cord-329840-f3dsu36p 39 14 referred refer VBD cord-329840-f3dsu36p 39 15 to to IN cord-329840-f3dsu36p 39 16 as as IN cord-329840-f3dsu36p 39 17 CoV CoV NNP cord-329840-f3dsu36p 39 18 ) ) -RRB- cord-329840-f3dsu36p 39 19 has have VBZ cord-329840-f3dsu36p 39 20 exhibited exhibit VBN cord-329840-f3dsu36p 39 21 a a DT cord-329840-f3dsu36p 39 22 complete complete JJ cord-329840-f3dsu36p 39 23 redox redox NN cord-329840-f3dsu36p 39 24 insensitivity insensitivity NN cord-329840-f3dsu36p 39 25 ; ; : cord-329840-f3dsu36p 39 26 7 7 CD cord-329840-f3dsu36p 39 27 despite despite IN cord-329840-f3dsu36p 39 28 the the DT cord-329840-f3dsu36p 39 29 reduction reduction NN cord-329840-f3dsu36p 39 30 of of IN cord-329840-f3dsu36p 39 31 all all DT cord-329840-f3dsu36p 39 32 disulfide disulfide JJ cord-329840-f3dsu36p 39 33 bridges bridge NNS cord-329840-f3dsu36p 39 34 of of IN cord-329840-f3dsu36p 39 35 CoV cov NN cord-329840-f3dsu36p 39 36 to to IN cord-329840-f3dsu36p 39 37 thiols thiol NNS cord-329840-f3dsu36p 39 38 , , , cord-329840-f3dsu36p 39 39 its -PRON- PRP$ cord-329840-f3dsu36p 39 40 binding binding NN cord-329840-f3dsu36p 39 41 to to IN cord-329840-f3dsu36p 39 42 ACE2 ACE2 NNP cord-329840-f3dsu36p 39 43 remained remain VBD cord-329840-f3dsu36p 39 44 unchanged unchanged JJ cord-329840-f3dsu36p 39 45 . . . cord-329840-f3dsu36p 40 1 7 7 CD cord-329840-f3dsu36p 41 1 However however RB cord-329840-f3dsu36p 41 2 , , , cord-329840-f3dsu36p 41 3 this this DT cord-329840-f3dsu36p 41 4 study study NN cord-329840-f3dsu36p 41 5 did do VBD cord-329840-f3dsu36p 41 6 not not RB cord-329840-f3dsu36p 41 7 probe probe VB cord-329840-f3dsu36p 41 8 the the DT cord-329840-f3dsu36p 41 9 redox redox JJ cord-329840-f3dsu36p 41 10 sensitivity sensitivity NN cord-329840-f3dsu36p 41 11 of of IN cord-329840-f3dsu36p 41 12 ACE2 ACE2 NNP cord-329840-f3dsu36p 41 13 receptor receptor NN cord-329840-f3dsu36p 41 14 . . . cord-329840-f3dsu36p 42 1 Thus thus RB cord-329840-f3dsu36p 42 2 , , , cord-329840-f3dsu36p 42 3 in in IN cord-329840-f3dsu36p 42 4 the the DT cord-329840-f3dsu36p 42 5 present present JJ cord-329840-f3dsu36p 42 6 study study NN cord-329840-f3dsu36p 42 7 , , , cord-329840-f3dsu36p 42 8 we -PRON- PRP cord-329840-f3dsu36p 42 9 computationally computationally RB cord-329840-f3dsu36p 42 10 investigated investigate VBD cord-329840-f3dsu36p 42 11 the the DT cord-329840-f3dsu36p 42 12 redox redox JJ cord-329840-f3dsu36p 42 13 state state NN cord-329840-f3dsu36p 42 14 of of IN cord-329840-f3dsu36p 42 15 both both DT cord-329840-f3dsu36p 42 16 partners partner NNS cord-329840-f3dsu36p 42 17 ( ( -LRB- cord-329840-f3dsu36p 42 18 ACE2 ACE2 NNP cord-329840-f3dsu36p 42 19 and and CC cord-329840-f3dsu36p 42 20 CoV CoV NNP cord-329840-f3dsu36p 42 21 / / , cord-329840-f3dsu36p 42 22 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 42 23 ) ) -RRB- cord-329840-f3dsu36p 42 24 on on IN cord-329840-f3dsu36p 42 25 their -PRON- PRP$ cord-329840-f3dsu36p 42 26 binding bind VBG cord-329840-f3dsu36p 42 27 affinities affinity NNS cord-329840-f3dsu36p 42 28 . . . cord-329840-f3dsu36p 43 1 The the DT cord-329840-f3dsu36p 43 2 structure structure NN cord-329840-f3dsu36p 43 3 of of IN cord-329840-f3dsu36p 43 4 CoV CoV NNP cord-329840-f3dsu36p 43 5 1 1 CD cord-329840-f3dsu36p 43 6 3 3 CD cord-329840-f3dsu36p 43 7 and and CC cord-329840-f3dsu36p 43 8 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 43 9 14 14 CD cord-329840-f3dsu36p 43 10 - - SYM cord-329840-f3dsu36p 43 11 15 15 CD cord-329840-f3dsu36p 43 12 complexed complexe VBN cord-329840-f3dsu36p 43 13 with with IN cord-329840-f3dsu36p 43 14 ACE2 ACE2 NNP cord-329840-f3dsu36p 43 15 are be VBP cord-329840-f3dsu36p 43 16 known know VBN cord-329840-f3dsu36p 43 17 and and CC cord-329840-f3dsu36p 43 18 the the DT cord-329840-f3dsu36p 43 19 noncovalent noncovalent JJ cord-329840-f3dsu36p 43 20 interactions interaction NNS cord-329840-f3dsu36p 43 21 at at IN cord-329840-f3dsu36p 43 22 the the DT cord-329840-f3dsu36p 43 23 protein protein NN cord-329840-f3dsu36p 43 24 - - HYPH cord-329840-f3dsu36p 43 25 protein protein NN cord-329840-f3dsu36p 43 26 interface interface NN cord-329840-f3dsu36p 43 27 16 16 CD cord-329840-f3dsu36p 43 28 have have VBP cord-329840-f3dsu36p 43 29 been be VBN cord-329840-f3dsu36p 43 30 reported report VBN cord-329840-f3dsu36p 43 31 recently recently RB cord-329840-f3dsu36p 43 32 . . . cord-329840-f3dsu36p 44 1 Using use VBG cord-329840-f3dsu36p 44 2 these these DT cord-329840-f3dsu36p 44 3 reported report VBN cord-329840-f3dsu36p 44 4 structures structure NNS cord-329840-f3dsu36p 44 5 , , , cord-329840-f3dsu36p 44 6 molecular molecular JJ cord-329840-f3dsu36p 44 7 dynamics dynamic NNS cord-329840-f3dsu36p 44 8 simulations simulation NNS cord-329840-f3dsu36p 44 9 and and CC cord-329840-f3dsu36p 44 10 electrostatic electrostatic JJ cord-329840-f3dsu36p 44 11 field field NN cord-329840-f3dsu36p 44 12 calculations calculation NNS cord-329840-f3dsu36p 44 13 were be VBD cord-329840-f3dsu36p 44 14 performed perform VBN cord-329840-f3dsu36p 44 15 to to TO cord-329840-f3dsu36p 44 16 explore explore VB cord-329840-f3dsu36p 44 17 the the DT cord-329840-f3dsu36p 44 18 impact impact NN cord-329840-f3dsu36p 44 19 of of IN cord-329840-f3dsu36p 44 20 thioldisulfide thioldisulfide JJ cord-329840-f3dsu36p 44 21 balance balance NN cord-329840-f3dsu36p 44 22 on on IN cord-329840-f3dsu36p 44 23 CoV CoV NNP cord-329840-f3dsu36p 44 24 / / , cord-329840-f3dsu36p 44 25 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 44 26 and and CC cord-329840-f3dsu36p 44 27 ACE2 ACE2 NNP cord-329840-f3dsu36p 44 28 binding bind VBG cord-329840-f3dsu36p 44 29 affinities affinity NNS cord-329840-f3dsu36p 44 30 . . . cord-329840-f3dsu36p 45 1 The the DT cord-329840-f3dsu36p 45 2 structural structural JJ cord-329840-f3dsu36p 45 3 and and CC cord-329840-f3dsu36p 45 4 dynamical dynamical JJ cord-329840-f3dsu36p 45 5 changes change NNS cord-329840-f3dsu36p 45 6 due due IN cord-329840-f3dsu36p 45 7 to to IN cord-329840-f3dsu36p 45 8 the the DT cord-329840-f3dsu36p 45 9 change change NN cord-329840-f3dsu36p 45 10 in in IN cord-329840-f3dsu36p 45 11 the the DT cord-329840-f3dsu36p 45 12 redox redox JJ cord-329840-f3dsu36p 45 13 states state NNS cord-329840-f3dsu36p 45 14 of of IN cord-329840-f3dsu36p 45 15 cysteines cysteine NNS cord-329840-f3dsu36p 45 16 in in IN cord-329840-f3dsu36p 45 17 the the DT cord-329840-f3dsu36p 45 18 interacting interact VBG cord-329840-f3dsu36p 45 19 proteins protein NNS cord-329840-f3dsu36p 45 20 were be VBD cord-329840-f3dsu36p 45 21 analyzed analyze VBN cord-329840-f3dsu36p 45 22 and and CC cord-329840-f3dsu36p 45 23 their -PRON- PRP$ cord-329840-f3dsu36p 45 24 effects effect NNS cord-329840-f3dsu36p 45 25 on on IN cord-329840-f3dsu36p 45 26 binding bind VBG cord-329840-f3dsu36p 45 27 free free JJ cord-329840-f3dsu36p 45 28 energies energy NNS cord-329840-f3dsu36p 45 29 were be VBD cord-329840-f3dsu36p 45 30 studied study VBN cord-329840-f3dsu36p 45 31 . . . cord-329840-f3dsu36p 46 1 The the DT cord-329840-f3dsu36p 46 2 molecular molecular JJ cord-329840-f3dsu36p 46 3 basis basis NN cord-329840-f3dsu36p 46 4 of of IN cord-329840-f3dsu36p 46 5 the the DT cord-329840-f3dsu36p 46 6 binding binding NN cord-329840-f3dsu36p 46 7 of of IN cord-329840-f3dsu36p 46 8 spike spike NN cord-329840-f3dsu36p 46 9 proteins protein NNS cord-329840-f3dsu36p 46 10 to to IN cord-329840-f3dsu36p 46 11 ACE2 ACE2 NNP cord-329840-f3dsu36p 46 12 is be VBZ cord-329840-f3dsu36p 46 13 known know VBN cord-329840-f3dsu36p 46 14 from from IN cord-329840-f3dsu36p 46 15 X x NN cord-329840-f3dsu36p 46 16 - - NN cord-329840-f3dsu36p 46 17 ray ray NN cord-329840-f3dsu36p 46 18 crystallographic crystallographic JJ cord-329840-f3dsu36p 46 19 ( ( -LRB- cord-329840-f3dsu36p 46 20 SARS SARS NNP cord-329840-f3dsu36p 46 21 - - HYPH cord-329840-f3dsu36p 46 22 CoV CoV NNP cord-329840-f3dsu36p 46 23 ) ) -RRB- cord-329840-f3dsu36p 46 24 13 13 CD cord-329840-f3dsu36p 46 25 and and CC cord-329840-f3dsu36p 46 26 cryo cryo NN cord-329840-f3dsu36p 46 27 - - HYPH cord-329840-f3dsu36p 46 28 electron electron NN cord-329840-f3dsu36p 47 1 microscopic microscopic JJ cord-329840-f3dsu36p 47 2 ( ( -LRB- cord-329840-f3dsu36p 47 3 SARS SARS NNP cord-329840-f3dsu36p 47 4 - - HYPH cord-329840-f3dsu36p 47 5 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 47 6 ) ) -RRB- cord-329840-f3dsu36p 48 1 16 16 CD cord-329840-f3dsu36p 48 2 studies study NNS cord-329840-f3dsu36p 48 3 . . . cord-329840-f3dsu36p 49 1 The the DT cord-329840-f3dsu36p 49 2 sequence sequence NN cord-329840-f3dsu36p 49 3 alignment alignment NN cord-329840-f3dsu36p 49 4 of of IN cord-329840-f3dsu36p 49 5 CoV CoV NNP cord-329840-f3dsu36p 49 6 and and CC cord-329840-f3dsu36p 49 7 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 49 8 spike spike NN cord-329840-f3dsu36p 49 9 proteins protein NNS cord-329840-f3dsu36p 49 10 showed show VBD cord-329840-f3dsu36p 49 11 high high JJ cord-329840-f3dsu36p 49 12 sequence sequence NN cord-329840-f3dsu36p 49 13 identity identity NN cord-329840-f3dsu36p 49 14 ( ( -LRB- cord-329840-f3dsu36p 49 15 > > NFP cord-329840-f3dsu36p 49 16 75 75 CD cord-329840-f3dsu36p 49 17 % % NN cord-329840-f3dsu36p 49 18 ) ) -RRB- cord-329840-f3dsu36p 49 19 indicating indicate VBG cord-329840-f3dsu36p 49 20 that that IN cord-329840-f3dsu36p 49 21 their -PRON- PRP$ cord-329840-f3dsu36p 49 22 binding binding NN cord-329840-f3dsu36p 49 23 to to IN cord-329840-f3dsu36p 49 24 ACE2 ACE2 NNP cord-329840-f3dsu36p 49 25 receptors receptor NNS cord-329840-f3dsu36p 49 26 will will MD cord-329840-f3dsu36p 49 27 be be VB cord-329840-f3dsu36p 49 28 similar similar JJ cord-329840-f3dsu36p 50 1 ( ( -LRB- cord-329840-f3dsu36p 50 2 Fig Fig NNP cord-329840-f3dsu36p 50 3 . . NNP cord-329840-f3dsu36p 50 4 1 1 CD cord-329840-f3dsu36p 50 5 ) ) -RRB- cord-329840-f3dsu36p 50 6 . . . cord-329840-f3dsu36p 51 1 In in IN cord-329840-f3dsu36p 51 2 both both DT cord-329840-f3dsu36p 51 3 bound bind VBN cord-329840-f3dsu36p 51 4 structures structure NNS cord-329840-f3dsu36p 51 5 , , , cord-329840-f3dsu36p 51 6 the the DT cord-329840-f3dsu36p 51 7 RBD RBD NNP cord-329840-f3dsu36p 51 8 of of IN cord-329840-f3dsu36p 51 9 CoV CoV NNP cord-329840-f3dsu36p 51 10 and and CC cord-329840-f3dsu36p 51 11 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 51 12 is be VBZ cord-329840-f3dsu36p 51 13 found find VBN cord-329840-f3dsu36p 51 14 to to TO cord-329840-f3dsu36p 51 15 be be VB cord-329840-f3dsu36p 51 16 complexed complexe VBN cord-329840-f3dsu36p 51 17 with with IN cord-329840-f3dsu36p 51 18 ACE2 ACE2 NNP cord-329840-f3dsu36p 51 19 ( ( -LRB- cord-329840-f3dsu36p 51 20 Fig Fig NNP cord-329840-f3dsu36p 51 21 . . NNP cord-329840-f3dsu36p 51 22 2 2 CD cord-329840-f3dsu36p 51 23 ) ) -RRB- cord-329840-f3dsu36p 51 24 . . . cord-329840-f3dsu36p 52 1 Both both DT cord-329840-f3dsu36p 52 2 ACE2 ACE2 NNP cord-329840-f3dsu36p 52 3 and and CC cord-329840-f3dsu36p 52 4 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 52 5 possess possess VB cord-329840-f3dsu36p 52 6 four four CD cord-329840-f3dsu36p 52 7 disulfide disulfide JJ cord-329840-f3dsu36p 52 8 bridges bridge NNS cord-329840-f3dsu36p 52 9 , , , cord-329840-f3dsu36p 52 10 whereas whereas IN cord-329840-f3dsu36p 52 11 CoV CoV NNP cord-329840-f3dsu36p 52 12 subunit subunit NN cord-329840-f3dsu36p 52 13 has have VBZ cord-329840-f3dsu36p 52 14 only only RB cord-329840-f3dsu36p 52 15 two two CD cord-329840-f3dsu36p 52 16 disulfide disulfide JJ cord-329840-f3dsu36p 52 17 linkages linkage NNS cord-329840-f3dsu36p 52 18 ( ( -LRB- cord-329840-f3dsu36p 52 19 Table table NN cord-329840-f3dsu36p 52 20 1 1 CD cord-329840-f3dsu36p 52 21 and and CC cord-329840-f3dsu36p 52 22 Fig Fig NNP cord-329840-f3dsu36p 52 23 . . . cord-329840-f3dsu36p 53 1 2a 2a NNP cord-329840-f3dsu36p 53 2 and and CC cord-329840-f3dsu36p 53 3 2b 2b CD cord-329840-f3dsu36p 53 4 ) ) -RRB- cord-329840-f3dsu36p 53 5 . . . cord-329840-f3dsu36p 54 1 Two two CD cord-329840-f3dsu36p 54 2 large large JJ cord-329840-f3dsu36p 54 3 helices helix NNS cord-329840-f3dsu36p 54 4 of of IN cord-329840-f3dsu36p 54 5 ACE2 ACE2 NNP cord-329840-f3dsu36p 54 6 form form VBP cord-329840-f3dsu36p 54 7 a a DT cord-329840-f3dsu36p 54 8 curved curved JJ cord-329840-f3dsu36p 54 9 surface surface NN cord-329840-f3dsu36p 54 10 ( ( -LRB- cord-329840-f3dsu36p 54 11 Fig Fig NNP cord-329840-f3dsu36p 54 12 . . NNP cord-329840-f3dsu36p 54 13 2 2 CD cord-329840-f3dsu36p 54 14 , , , cord-329840-f3dsu36p 54 15 illustrated illustrate VBN cord-329840-f3dsu36p 54 16 by by IN cord-329840-f3dsu36p 54 17 the the DT cord-329840-f3dsu36p 54 18 dashed dash VBN cord-329840-f3dsu36p 54 19 curved curved JJ cord-329840-f3dsu36p 54 20 line line NN cord-329840-f3dsu36p 54 21 ) ) -RRB- cord-329840-f3dsu36p 54 22 that that WDT cord-329840-f3dsu36p 54 23 interacts interact VBZ cord-329840-f3dsu36p 54 24 with with IN cord-329840-f3dsu36p 54 25 the the DT cord-329840-f3dsu36p 54 26 concave concave JJ cord-329840-f3dsu36p 54 27 region region NN cord-329840-f3dsu36p 54 28 of of IN cord-329840-f3dsu36p 54 29 CoV CoV NNP cord-329840-f3dsu36p 54 30 or or CC cord-329840-f3dsu36p 54 31 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 54 32 subunit subunit NN cord-329840-f3dsu36p 54 33 . . . cord-329840-f3dsu36p 55 1 Structural structural JJ cord-329840-f3dsu36p 55 2 change change NN cord-329840-f3dsu36p 55 3 along along IN cord-329840-f3dsu36p 55 4 the the DT cord-329840-f3dsu36p 55 5 trajectory trajectory NN cord-329840-f3dsu36p 55 6 . . . cord-329840-f3dsu36p 56 1 In in IN cord-329840-f3dsu36p 56 2 all all DT cord-329840-f3dsu36p 56 3 cases case NNS cord-329840-f3dsu36p 56 4 , , , cord-329840-f3dsu36p 56 5 the the DT cord-329840-f3dsu36p 56 6 simulation simulation NN cord-329840-f3dsu36p 56 7 started start VBD cord-329840-f3dsu36p 56 8 with with IN cord-329840-f3dsu36p 56 9 an an DT cord-329840-f3dsu36p 56 10 equilibrated equilibrated JJ cord-329840-f3dsu36p 56 11 structure structure NN cord-329840-f3dsu36p 56 12 , , , cord-329840-f3dsu36p 56 13 which which WDT cord-329840-f3dsu36p 56 14 was be VBD cord-329840-f3dsu36p 56 15 obtained obtain VBN cord-329840-f3dsu36p 56 16 after after IN cord-329840-f3dsu36p 56 17 minimizing minimize VBG cord-329840-f3dsu36p 56 18 the the DT cord-329840-f3dsu36p 56 19 neutralized neutralize VBN cord-329840-f3dsu36p 56 20 solvated solvated JJ cord-329840-f3dsu36p 56 21 protein protein NN cord-329840-f3dsu36p 56 22 complex complex NN cord-329840-f3dsu36p 56 23 built build VBN cord-329840-f3dsu36p 56 24 from from IN cord-329840-f3dsu36p 56 25 the the DT cord-329840-f3dsu36p 56 26 experimentally experimentally RB cord-329840-f3dsu36p 56 27 determined determine VBN cord-329840-f3dsu36p 56 28 structures structure NNS cord-329840-f3dsu36p 56 29 . . . cord-329840-f3dsu36p 57 1 The the DT cord-329840-f3dsu36p 57 2 evolution evolution NN cord-329840-f3dsu36p 57 3 of of IN cord-329840-f3dsu36p 57 4 the the DT cord-329840-f3dsu36p 57 5 protein protein NN cord-329840-f3dsu36p 57 6 structure structure NN cord-329840-f3dsu36p 57 7 along along IN cord-329840-f3dsu36p 57 8 the the DT cord-329840-f3dsu36p 57 9 MD MD NNP cord-329840-f3dsu36p 57 10 trajectory trajectory NN cord-329840-f3dsu36p 57 11 was be VBD cord-329840-f3dsu36p 57 12 monitored monitor VBN cord-329840-f3dsu36p 57 13 by by IN cord-329840-f3dsu36p 57 14 calculating calculate VBG cord-329840-f3dsu36p 57 15 the the DT cord-329840-f3dsu36p 57 16 root root NN cord-329840-f3dsu36p 57 17 - - HYPH cord-329840-f3dsu36p 57 18 mean mean JJ cord-329840-f3dsu36p 57 19 - - HYPH cord-329840-f3dsu36p 57 20 square square NN cord-329840-f3dsu36p 57 21 deviation deviation NN cord-329840-f3dsu36p 57 22 ( ( -LRB- cord-329840-f3dsu36p 57 23 RMSD RMSD NNP cord-329840-f3dsu36p 57 24 ) ) -RRB- cord-329840-f3dsu36p 57 25 of of IN cord-329840-f3dsu36p 57 26 each each DT cord-329840-f3dsu36p 57 27 structure structure NN cord-329840-f3dsu36p 57 28 from from IN cord-329840-f3dsu36p 57 29 the the DT cord-329840-f3dsu36p 57 30 starting starting NN cord-329840-f3dsu36p 57 31 structure structure NN cord-329840-f3dsu36p 57 32 as as IN cord-329840-f3dsu36p 57 33 a a DT cord-329840-f3dsu36p 57 34 frame frame NN cord-329840-f3dsu36p 57 35 of of IN cord-329840-f3dsu36p 57 36 reference reference NN cord-329840-f3dsu36p 57 37 following follow VBG cord-329840-f3dsu36p 57 38 standard standard JJ cord-329840-f3dsu36p 57 39 procedure procedure NN cord-329840-f3dsu36p 57 40 . . . cord-329840-f3dsu36p 58 1 17 17 CD cord-329840-f3dsu36p 59 1 Briefly briefly RB cord-329840-f3dsu36p 59 2 , , , cord-329840-f3dsu36p 59 3 during during IN cord-329840-f3dsu36p 59 4 the the DT cord-329840-f3dsu36p 59 5 MD MD NNP cord-329840-f3dsu36p 59 6 simulation simulation NN cord-329840-f3dsu36p 59 7 , , , cord-329840-f3dsu36p 59 8 the the DT cord-329840-f3dsu36p 59 9 protein protein NN cord-329840-f3dsu36p 59 10 coordinates coordinate NNS cord-329840-f3dsu36p 59 11 were be VBD cord-329840-f3dsu36p 59 12 recorded record VBN cord-329840-f3dsu36p 59 13 for for IN cord-329840-f3dsu36p 59 14 every every DT cord-329840-f3dsu36p 59 15 10 10 CD cord-329840-f3dsu36p 59 16 ps ps NNP cord-329840-f3dsu36p 59 17 interval interval NN cord-329840-f3dsu36p 59 18 and and CC cord-329840-f3dsu36p 59 19 a a DT cord-329840-f3dsu36p 59 20 root root NN cord-329840-f3dsu36p 59 21 - - HYPH cord-329840-f3dsu36p 59 22 mean mean JJ cord-329840-f3dsu36p 59 23 - - HYPH cord-329840-f3dsu36p 59 24 square square JJ cord-329840-f3dsu36p 59 25 - - HYPH cord-329840-f3dsu36p 59 26 deviation deviation NN cord-329840-f3dsu36p 59 27 ( ( -LRB- cord-329840-f3dsu36p 59 28 RMSD RMSD NNP cord-329840-f3dsu36p 59 29 ) ) -RRB- cord-329840-f3dsu36p 59 30 of of IN cord-329840-f3dsu36p 59 31 each each DT cord-329840-f3dsu36p 59 32 frame frame NN cord-329840-f3dsu36p 59 33 was be VBD cord-329840-f3dsu36p 59 34 calculated calculate VBN cord-329840-f3dsu36p 59 35 from from IN cord-329840-f3dsu36p 59 36 the the DT cord-329840-f3dsu36p 59 37 average average JJ cord-329840-f3dsu36p 59 38 root root NN cord-329840-f3dsu36p 59 39 - - HYPH cord-329840-f3dsu36p 59 40 mean mean NN cord-329840-f3dsu36p 59 41 - - HYPH cord-329840-f3dsu36p 59 42 square square JJ cord-329840-f3dsu36p 59 43 displacement displacement NN cord-329840-f3dsu36p 59 44 of of IN cord-329840-f3dsu36p 59 45 backbone backbone NN cord-329840-f3dsu36p 59 46 C c NN cord-329840-f3dsu36p 59 47 α α NN cord-329840-f3dsu36p 59 48 atoms atom NNS cord-329840-f3dsu36p 59 49 with with IN cord-329840-f3dsu36p 59 50 respect respect NN cord-329840-f3dsu36p 59 51 to to IN cord-329840-f3dsu36p 59 52 the the DT cord-329840-f3dsu36p 59 53 initial initial JJ cord-329840-f3dsu36p 59 54 structure structure NN cord-329840-f3dsu36p 59 55 . . . cord-329840-f3dsu36p 60 1 Then then RB cord-329840-f3dsu36p 60 2 , , , cord-329840-f3dsu36p 60 3 the the DT cord-329840-f3dsu36p 60 4 RMSD rmsd JJ cord-329840-f3dsu36p 60 5 values value NNS cord-329840-f3dsu36p 60 6 , , , cord-329840-f3dsu36p 60 7 averaged average VBD cord-329840-f3dsu36p 60 8 over over IN cord-329840-f3dsu36p 60 9 conformations conformation NNS cord-329840-f3dsu36p 60 10 stored store VBN cord-329840-f3dsu36p 60 11 during during IN cord-329840-f3dsu36p 60 12 1 1 CD cord-329840-f3dsu36p 60 13 ns ns IN cord-329840-f3dsu36p 60 14 time time NN cord-329840-f3dsu36p 60 15 , , , cord-329840-f3dsu36p 60 16 were be VBD cord-329840-f3dsu36p 60 17 plotted plot VBN cord-329840-f3dsu36p 60 18 against against IN cord-329840-f3dsu36p 60 19 the the DT cord-329840-f3dsu36p 60 20 simulated simulated JJ cord-329840-f3dsu36p 60 21 time time NN cord-329840-f3dsu36p 61 1 ( ( -LRB- cord-329840-f3dsu36p 61 2 Fig Fig NNP cord-329840-f3dsu36p 61 3 . . . cord-329840-f3dsu36p 61 4 3 3 CD cord-329840-f3dsu36p 61 5 ) ) -RRB- cord-329840-f3dsu36p 61 6 . . . cord-329840-f3dsu36p 62 1 Compared compare VBN cord-329840-f3dsu36p 62 2 to to IN cord-329840-f3dsu36p 62 3 the the DT cord-329840-f3dsu36p 62 4 starting starting NN cord-329840-f3dsu36p 62 5 structure structure NN cord-329840-f3dsu36p 62 6 , , , cord-329840-f3dsu36p 62 7 only only RB cord-329840-f3dsu36p 62 8 a a DT cord-329840-f3dsu36p 62 9 moderate moderate JJ cord-329840-f3dsu36p 62 10 backbone backbone NN cord-329840-f3dsu36p 62 11 fluctuation fluctuation NN cord-329840-f3dsu36p 62 12 was be VBD cord-329840-f3dsu36p 62 13 noted note VBN cord-329840-f3dsu36p 62 14 in in IN cord-329840-f3dsu36p 62 15 all all DT cord-329840-f3dsu36p 62 16 protein protein NN cord-329840-f3dsu36p 62 17 complexes complex NNS cord-329840-f3dsu36p 62 18 during during IN cord-329840-f3dsu36p 62 19 20 20 CD cord-329840-f3dsu36p 62 20 ns ns NNP cord-329840-f3dsu36p 62 21 simulations simulation NNS cord-329840-f3dsu36p 62 22 and and CC cord-329840-f3dsu36p 62 23 the the DT cord-329840-f3dsu36p 62 24 maximum maximum NN cord-329840-f3dsu36p 62 25 of of IN cord-329840-f3dsu36p 62 26 RMSD RMSD NNP cord-329840-f3dsu36p 62 27 was be VBD cord-329840-f3dsu36p 62 28 in in IN cord-329840-f3dsu36p 62 29 the the DT cord-329840-f3dsu36p 62 30 range range NN cord-329840-f3dsu36p 62 31 of of IN cord-329840-f3dsu36p 62 32 2.0 2.0 CD cord-329840-f3dsu36p 62 33 - - HYPH cord-329840-f3dsu36p 62 34 3.8 3.8 CD cord-329840-f3dsu36p 62 35 Å å NN cord-329840-f3dsu36p 62 36 ( ( -LRB- cord-329840-f3dsu36p 62 37 Table table NN cord-329840-f3dsu36p 62 38 2 2 CD cord-329840-f3dsu36p 62 39 ) ) -RRB- cord-329840-f3dsu36p 62 40 . . . cord-329840-f3dsu36p 63 1 The the DT cord-329840-f3dsu36p 63 2 evolution evolution NN cord-329840-f3dsu36p 63 3 was be VBD cord-329840-f3dsu36p 63 4 smooth smooth JJ cord-329840-f3dsu36p 63 5 and and CC cord-329840-f3dsu36p 63 6 its -PRON- PRP$ cord-329840-f3dsu36p 63 7 stability stability NN cord-329840-f3dsu36p 63 8 was be VBD cord-329840-f3dsu36p 63 9 demonstrated demonstrate VBN cord-329840-f3dsu36p 63 10 by by IN cord-329840-f3dsu36p 63 11 the the DT cord-329840-f3dsu36p 63 12 standard standard JJ cord-329840-f3dsu36p 63 13 deviation deviation NN cord-329840-f3dsu36p 63 14 of of IN cord-329840-f3dsu36p 63 15 the the DT cord-329840-f3dsu36p 63 16 computed compute VBN cord-329840-f3dsu36p 63 17 RMSDs rmsd NNS cord-329840-f3dsu36p 63 18 , , , cord-329840-f3dsu36p 63 19 which which WDT cord-329840-f3dsu36p 63 20 was be VBD cord-329840-f3dsu36p 63 21 less less JJR cord-329840-f3dsu36p 63 22 than than IN cord-329840-f3dsu36p 63 23 0.3 0.3 CD cord-329840-f3dsu36p 63 24 Å. Å. NNP cord-329840-f3dsu36p 63 25 Taken take VBN cord-329840-f3dsu36p 63 26 together together RB cord-329840-f3dsu36p 63 27 , , , cord-329840-f3dsu36p 63 28 results result NNS cord-329840-f3dsu36p 63 29 of of IN cord-329840-f3dsu36p 63 30 the the DT cord-329840-f3dsu36p 63 31 simulations simulation NNS cord-329840-f3dsu36p 63 32 showed show VBD cord-329840-f3dsu36p 63 33 no no DT cord-329840-f3dsu36p 63 34 unexpected unexpected JJ cord-329840-f3dsu36p 63 35 structural structural JJ cord-329840-f3dsu36p 63 36 deformation deformation NN cord-329840-f3dsu36p 63 37 of of IN cord-329840-f3dsu36p 63 38 the the DT cord-329840-f3dsu36p 63 39 SAR SAR NNP cord-329840-f3dsu36p 63 40 - - HYPH cord-329840-f3dsu36p 63 41 CoV CoV NNP cord-329840-f3dsu36p 63 42 / / SYM cord-329840-f3dsu36p 63 43 CoV-2⋅⋅⋅ACE2 CoV-2⋅⋅⋅ACE2 NNP cord-329840-f3dsu36p 63 44 complex complex NN cord-329840-f3dsu36p 63 45 in in IN cord-329840-f3dsu36p 63 46 both both DT cord-329840-f3dsu36p 63 47 , , , cord-329840-f3dsu36p 63 48 reduced reduce VBN cord-329840-f3dsu36p 63 49 ( ( -LRB- cord-329840-f3dsu36p 63 50 thiol thiol NN cord-329840-f3dsu36p 63 51 groups group NNS cord-329840-f3dsu36p 63 52 ) ) -RRB- cord-329840-f3dsu36p 63 53 and and CC cord-329840-f3dsu36p 63 54 oxidized oxidize VBN cord-329840-f3dsu36p 63 55 ( ( -LRB- cord-329840-f3dsu36p 63 56 disulfide disulfide NN cord-329840-f3dsu36p 63 57 bonds bond NNS cord-329840-f3dsu36p 63 58 ) ) -RRB- cord-329840-f3dsu36p 63 59 states state NNS cord-329840-f3dsu36p 63 60 ( ( -LRB- cord-329840-f3dsu36p 63 61 Table table NN cord-329840-f3dsu36p 63 62 2 2 CD cord-329840-f3dsu36p 63 63 ) ) -RRB- cord-329840-f3dsu36p 63 64 . . . cord-329840-f3dsu36p 64 1 Table table NN cord-329840-f3dsu36p 64 2 3 3 CD cord-329840-f3dsu36p 64 3 ) ) -RRB- cord-329840-f3dsu36p 64 4 . . . cord-329840-f3dsu36p 65 1 However however RB cord-329840-f3dsu36p 65 2 , , , cord-329840-f3dsu36p 65 3 when when WRB cord-329840-f3dsu36p 65 4 all all DT cord-329840-f3dsu36p 65 5 disulfides disulfide NNS cord-329840-f3dsu36p 65 6 in in IN cord-329840-f3dsu36p 65 7 CoV CoV NNP cord-329840-f3dsu36p 65 8 / / , cord-329840-f3dsu36p 65 9 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 65 10 as as RB cord-329840-f3dsu36p 65 11 well well RB cord-329840-f3dsu36p 65 12 as as IN cord-329840-f3dsu36p 65 13 ACE2 ACE2 NNP cord-329840-f3dsu36p 65 14 were be VBD cord-329840-f3dsu36p 65 15 reduced reduce VBN cord-329840-f3dsu36p 65 16 to to IN cord-329840-f3dsu36p 65 17 thiols thiol NNS cord-329840-f3dsu36p 65 18 , , , cord-329840-f3dsu36p 65 19 the the DT cord-329840-f3dsu36p 65 20 binding binding NN cord-329840-f3dsu36p 65 21 became become VBD cord-329840-f3dsu36p 65 22 thermodynamically thermodynamically RB cord-329840-f3dsu36p 65 23 unfavorable unfavorable JJ cord-329840-f3dsu36p 65 24 . . . cord-329840-f3dsu36p 66 1 In in IN cord-329840-f3dsu36p 66 2 both both DT cord-329840-f3dsu36p 66 3 cases case NNS cord-329840-f3dsu36p 66 4 , , , cord-329840-f3dsu36p 66 5 the the DT cord-329840-f3dsu36p 66 6 binding bind VBG cord-329840-f3dsu36p 66 7 free free JJ cord-329840-f3dsu36p 66 8 _SP cord-329840-f3dsu36p 67 1 The the DT cord-329840-f3dsu36p 67 2 study study NN cord-329840-f3dsu36p 67 3 found find VBD cord-329840-f3dsu36p 67 4 that that IN cord-329840-f3dsu36p 67 5 the the DT cord-329840-f3dsu36p 67 6 reduction reduction NN cord-329840-f3dsu36p 67 7 of of IN cord-329840-f3dsu36p 67 8 all all DT cord-329840-f3dsu36p 67 9 disulfides disulfide NNS cord-329840-f3dsu36p 67 10 into into IN cord-329840-f3dsu36p 67 11 sulfydryl sulfydryl NNP cord-329840-f3dsu36p 67 12 groups group NNS cord-329840-f3dsu36p 67 13 completely completely RB cord-329840-f3dsu36p 67 14 impairs impair VBZ cord-329840-f3dsu36p 67 15 the the DT cord-329840-f3dsu36p 67 16 binding binding NN cord-329840-f3dsu36p 67 17 of of IN cord-329840-f3dsu36p 67 18 SARS SARS NNP cord-329840-f3dsu36p 67 19 - - HYPH cord-329840-f3dsu36p 67 20 CoV CoV NNP cord-329840-f3dsu36p 67 21 / / , cord-329840-f3dsu36p 67 22 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 67 23 spike spike NN cord-329840-f3dsu36p 67 24 protein protein NN cord-329840-f3dsu36p 67 25 to to IN cord-329840-f3dsu36p 67 26 ACE2 ACE2 NNP cord-329840-f3dsu36p 67 27 . . . cord-329840-f3dsu36p 68 1 This this DT cord-329840-f3dsu36p 68 2 is be VBZ cord-329840-f3dsu36p 68 3 evident evident JJ cord-329840-f3dsu36p 68 4 from from IN cord-329840-f3dsu36p 68 5 the the DT cord-329840-f3dsu36p 68 6 positive positive JJ cord-329840-f3dsu36p 68 7 Gibbs Gibbs NNP cord-329840-f3dsu36p 68 8 energy energy NN cord-329840-f3dsu36p 68 9 of of IN cord-329840-f3dsu36p 68 10 binding bind VBG cord-329840-f3dsu36p 68 11 ( ( -LRB- cord-329840-f3dsu36p 68 12 ∆ ∆ FW cord-329840-f3dsu36p 68 13 bind bind VB cord-329840-f3dsu36p 68 14 G G NNP cord-329840-f3dsu36p 68 15 o o NN cord-329840-f3dsu36p 68 16 ) ) -RRB- cord-329840-f3dsu36p 68 17 obtained obtain VBN cord-329840-f3dsu36p 68 18 for for IN cord-329840-f3dsu36p 68 19 both both DT cord-329840-f3dsu36p 68 20 CoV CoV NNP cord-329840-f3dsu36p 68 21 ox ox NNP cord-329840-f3dsu36p 68 22 ⋅⋅⋅ACE2 ⋅⋅⋅ace2 CD cord-329840-f3dsu36p 68 23 ox ox NN cord-329840-f3dsu36p 68 24 and and CC cord-329840-f3dsu36p 68 25 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 69 1 ox ox NNP cord-329840-f3dsu36p 69 2 ⋅⋅⋅ACE2 ⋅⋅⋅ace2 CD cord-329840-f3dsu36p 69 3 ox ox NNP cord-329840-f3dsu36p 69 4 complexes complex NNS cord-329840-f3dsu36p 69 5 . . . cord-329840-f3dsu36p 70 1 When when WRB cord-329840-f3dsu36p 70 2 the the DT cord-329840-f3dsu36p 70 3 disulfides disulfide NNS cord-329840-f3dsu36p 70 4 of of IN cord-329840-f3dsu36p 70 5 only only RB cord-329840-f3dsu36p 70 6 ACE2 ACE2 NNP cord-329840-f3dsu36p 70 7 were be VBD cord-329840-f3dsu36p 70 8 reduced reduce VBN cord-329840-f3dsu36p 70 9 to to IN cord-329840-f3dsu36p 70 10 sulfydryl sulfydryl NNP cord-329840-f3dsu36p 70 11 groups group NNS cord-329840-f3dsu36p 70 12 , , , cord-329840-f3dsu36p 70 13 the the DT cord-329840-f3dsu36p 70 14 binding binding NN cord-329840-f3dsu36p 70 15 becomes become VBZ cord-329840-f3dsu36p 70 16 weaker weak JJR cord-329840-f3dsu36p 70 17 , , , cord-329840-f3dsu36p 70 18 as as IN cord-329840-f3dsu36p 70 19 the the DT cord-329840-f3dsu36p 70 20 The the DT cord-329840-f3dsu36p 70 21 redox redox JJ cord-329840-f3dsu36p 70 22 environment environment NN cord-329840-f3dsu36p 70 23 of of IN cord-329840-f3dsu36p 70 24 cell cell NN cord-329840-f3dsu36p 70 25 surface surface NN cord-329840-f3dsu36p 70 26 receptors receptor NNS cord-329840-f3dsu36p 70 27 is be VBZ cord-329840-f3dsu36p 70 28 regulated regulate VBN cord-329840-f3dsu36p 70 29 by by IN cord-329840-f3dsu36p 70 30 the the DT cord-329840-f3dsu36p 70 31 thiol thiol NN cord-329840-f3dsu36p 70 32 - - HYPH cord-329840-f3dsu36p 70 33 disulfide disulfide NN cord-329840-f3dsu36p 70 34 equilibrium equilibrium NN cord-329840-f3dsu36p 70 35 in in IN cord-329840-f3dsu36p 70 36 the the DT cord-329840-f3dsu36p 70 37 extracellular extracellular JJ cord-329840-f3dsu36p 70 38 region region NN cord-329840-f3dsu36p 70 39 . . . cord-329840-f3dsu36p 71 1 12 12 CD cord-329840-f3dsu36p 71 2 , , , cord-329840-f3dsu36p 71 3 18 18 CD cord-329840-f3dsu36p 71 4 This this DT cord-329840-f3dsu36p 71 5 is be VBZ cord-329840-f3dsu36p 71 6 maintained maintain VBN cord-329840-f3dsu36p 71 7 by by IN cord-329840-f3dsu36p 71 8 glutathione glutathione NN cord-329840-f3dsu36p 71 9 transporters transporter NNS cord-329840-f3dsu36p 71 10 , , , cord-329840-f3dsu36p 71 11 19 19 CD cord-329840-f3dsu36p 71 12 a a DT cord-329840-f3dsu36p 71 13 number number NN cord-329840-f3dsu36p 71 14 of of IN cord-329840-f3dsu36p 71 15 oxidoreductases oxidoreductase NNS cord-329840-f3dsu36p 71 16 12 12 CD cord-329840-f3dsu36p 71 17 including include VBG cord-329840-f3dsu36p 71 18 protein protein NN cord-329840-f3dsu36p 71 19 disulfide disulfide NN cord-329840-f3dsu36p 71 20 isomerase isomerase NN cord-329840-f3dsu36p 71 21 , , , cord-329840-f3dsu36p 71 22 8 8 CD cord-329840-f3dsu36p 71 23 and and CC cord-329840-f3dsu36p 71 24 several several JJ cord-329840-f3dsu36p 71 25 redox redox NN cord-329840-f3dsu36p 71 26 switches switch NNS cord-329840-f3dsu36p 71 27 . . . cord-329840-f3dsu36p 72 1 12 12 CD cord-329840-f3dsu36p 73 1 Under under IN cord-329840-f3dsu36p 73 2 oxidative oxidative JJ cord-329840-f3dsu36p 73 3 stress stress NN cord-329840-f3dsu36p 73 4 , , , cord-329840-f3dsu36p 73 5 the the DT cord-329840-f3dsu36p 73 6 extracellular extracellular JJ cord-329840-f3dsu36p 73 7 environment environment NN cord-329840-f3dsu36p 73 8 becomes become VBZ cord-329840-f3dsu36p 73 9 oxidation oxidation NN cord-329840-f3dsu36p 73 10 - - HYPH cord-329840-f3dsu36p 73 11 prone prone JJ cord-329840-f3dsu36p 73 12 resulting result VBG cord-329840-f3dsu36p 73 13 more more JJR cord-329840-f3dsu36p 73 14 disulfide disulfide JJ cord-329840-f3dsu36p 73 15 formation formation NN cord-329840-f3dsu36p 73 16 on on IN cord-329840-f3dsu36p 73 17 protein protein NN cord-329840-f3dsu36p 73 18 surfaces surface NNS cord-329840-f3dsu36p 73 19 . . . cord-329840-f3dsu36p 74 1 12 12 CD cord-329840-f3dsu36p 75 1 Therefore therefore RB cord-329840-f3dsu36p 75 2 , , , cord-329840-f3dsu36p 75 3 under under IN cord-329840-f3dsu36p 75 4 severe severe JJ cord-329840-f3dsu36p 75 5 oxidative oxidative JJ cord-329840-f3dsu36p 75 6 stress stress NN cord-329840-f3dsu36p 75 7 , , , cord-329840-f3dsu36p 75 8 the the DT cord-329840-f3dsu36p 75 9 cell cell NN cord-329840-f3dsu36p 75 10 surface surface NN cord-329840-f3dsu36p 75 11 receptor receptor NN cord-329840-f3dsu36p 75 12 ACE2 ACE2 NNP cord-329840-f3dsu36p 75 13 and and CC cord-329840-f3dsu36p 75 14 RBD RBD NNP cord-329840-f3dsu36p 75 15 of of IN cord-329840-f3dsu36p 75 16 the the DT cord-329840-f3dsu36p 75 17 intruding intrude VBG cord-329840-f3dsu36p 75 18 viral viral JJ cord-329840-f3dsu36p 75 19 spike spike NN cord-329840-f3dsu36p 75 20 protein protein NN cord-329840-f3dsu36p 75 21 are be VBP cord-329840-f3dsu36p 75 22 likely likely JJ cord-329840-f3dsu36p 75 23 to to TO cord-329840-f3dsu36p 75 24 be be VB cord-329840-f3dsu36p 75 25 present present JJ cord-329840-f3dsu36p 75 26 in in IN cord-329840-f3dsu36p 75 27 its -PRON- PRP$ cord-329840-f3dsu36p 75 28 oxidized oxidize VBN cord-329840-f3dsu36p 75 29 form form NN cord-329840-f3dsu36p 75 30 having have VBG cord-329840-f3dsu36p 75 31 predominantly predominantly RB cord-329840-f3dsu36p 75 32 disulfide disulfide JJ cord-329840-f3dsu36p 75 33 linkages linkage NNS cord-329840-f3dsu36p 75 34 . . . cord-329840-f3dsu36p 76 1 This this DT cord-329840-f3dsu36p 76 2 computational computational JJ cord-329840-f3dsu36p 76 3 study study NN cord-329840-f3dsu36p 76 4 shows show VBZ cord-329840-f3dsu36p 76 5 that that IN cord-329840-f3dsu36p 76 6 under under IN cord-329840-f3dsu36p 76 7 oxidative oxidative JJ cord-329840-f3dsu36p 76 8 stress stress NN cord-329840-f3dsu36p 76 9 , , , cord-329840-f3dsu36p 76 10 the the DT cord-329840-f3dsu36p 76 11 lack lack NN cord-329840-f3dsu36p 76 12 of of IN cord-329840-f3dsu36p 76 13 reducing reduce VBG cord-329840-f3dsu36p 76 14 environment environment NN cord-329840-f3dsu36p 76 15 would would MD cord-329840-f3dsu36p 76 16 result result VB cord-329840-f3dsu36p 76 17 in in IN cord-329840-f3dsu36p 76 18 significantly significantly RB cord-329840-f3dsu36p 76 19 favorable favorable JJ cord-329840-f3dsu36p 76 20 binding binding NN cord-329840-f3dsu36p 76 21 of of IN cord-329840-f3dsu36p 76 22 the the DT cord-329840-f3dsu36p 76 23 viral viral JJ cord-329840-f3dsu36p 76 24 protein protein NN cord-329840-f3dsu36p 76 25 on on IN cord-329840-f3dsu36p 76 26 the the DT cord-329840-f3dsu36p 76 27 cell cell NN cord-329840-f3dsu36p 76 28 surface surface NN cord-329840-f3dsu36p 76 29 ACE2 ACE2 NNP cord-329840-f3dsu36p 76 30 . . . cord-329840-f3dsu36p 77 1 In in IN cord-329840-f3dsu36p 77 2 terms term NNS cord-329840-f3dsu36p 77 3 of of IN cord-329840-f3dsu36p 77 4 energetics energetic NNS cord-329840-f3dsu36p 77 5 , , , cord-329840-f3dsu36p 77 6 this this DT cord-329840-f3dsu36p 77 7 computational computational JJ cord-329840-f3dsu36p 77 8 study study NN cord-329840-f3dsu36p 77 9 demonstrates demonstrate VBZ cord-329840-f3dsu36p 77 10 that that IN cord-329840-f3dsu36p 77 11 the the DT cord-329840-f3dsu36p 77 12 oxidized oxidize VBN cord-329840-f3dsu36p 77 13 form form NN cord-329840-f3dsu36p 77 14 of of IN cord-329840-f3dsu36p 77 15 proteins protein NNS cord-329840-f3dsu36p 77 16 with with IN cord-329840-f3dsu36p 77 17 disulfide disulfide JJ cord-329840-f3dsu36p 77 18 bridges bridge NNS cord-329840-f3dsu36p 77 19 would would MD cord-329840-f3dsu36p 77 20 cause cause VB cord-329840-f3dsu36p 77 21 a a DT cord-329840-f3dsu36p 77 22 50 50 CD cord-329840-f3dsu36p 77 23 kcal kcal NN cord-329840-f3dsu36p 77 24 / / SYM cord-329840-f3dsu36p 77 25 mol mol NN cord-329840-f3dsu36p 77 26 of of IN cord-329840-f3dsu36p 77 27 decrease decrease NN cord-329840-f3dsu36p 77 28 in in IN cord-329840-f3dsu36p 77 29 Gibbs Gibbs NNP cord-329840-f3dsu36p 77 30 binding bind VBG cord-329840-f3dsu36p 77 31 free free JJ cord-329840-f3dsu36p 77 32 energy energy NN cord-329840-f3dsu36p 77 33 . . . cord-329840-f3dsu36p 78 1 Furthermore furthermore RB cord-329840-f3dsu36p 78 2 , , , cord-329840-f3dsu36p 78 3 ACE2 ACE2 NNP cord-329840-f3dsu36p 78 4 , , , cord-329840-f3dsu36p 78 5 which which WDT cord-329840-f3dsu36p 78 6 the the DT cord-329840-f3dsu36p 78 7 viral viral JJ cord-329840-f3dsu36p 78 8 spike spike NN cord-329840-f3dsu36p 78 9 proteins protein NNS cord-329840-f3dsu36p 78 10 latch latch VBP cord-329840-f3dsu36p 78 11 on on RP cord-329840-f3dsu36p 78 12 to to IN cord-329840-f3dsu36p 78 13 , , , cord-329840-f3dsu36p 78 14 is be VBZ cord-329840-f3dsu36p 78 15 known know VBN cord-329840-f3dsu36p 78 16 to to TO cord-329840-f3dsu36p 78 17 be be VB cord-329840-f3dsu36p 78 18 a a DT cord-329840-f3dsu36p 78 19 key key JJ cord-329840-f3dsu36p 78 20 player player NN cord-329840-f3dsu36p 78 21 in in IN cord-329840-f3dsu36p 78 22 the the DT cord-329840-f3dsu36p 78 23 remedial remedial NN cord-329840-f3dsu36p 78 24 of of IN cord-329840-f3dsu36p 78 25 oxidative oxidative JJ cord-329840-f3dsu36p 78 26 stress stress NN cord-329840-f3dsu36p 78 27 . . . cord-329840-f3dsu36p 79 1 20 20 CD cord-329840-f3dsu36p 79 2 Binding bind VBG cord-329840-f3dsu36p 79 3 of of IN cord-329840-f3dsu36p 79 4 the the DT cord-329840-f3dsu36p 79 5 viral viral JJ cord-329840-f3dsu36p 79 6 protein protein NN cord-329840-f3dsu36p 79 7 will will MD cord-329840-f3dsu36p 79 8 prevent prevent VB cord-329840-f3dsu36p 79 9 the the DT cord-329840-f3dsu36p 79 10 key key JJ cord-329840-f3dsu36p 79 11 catalytic catalytic JJ cord-329840-f3dsu36p 79 12 function function NN cord-329840-f3dsu36p 79 13 of of IN cord-329840-f3dsu36p 79 14 ACE2 ACE2 NNP cord-329840-f3dsu36p 79 15 of of IN cord-329840-f3dsu36p 79 16 converting convert VBG cord-329840-f3dsu36p 79 17 angiotensin angiotensin NN cord-329840-f3dsu36p 79 18 2 2 CD cord-329840-f3dsu36p 79 19 ( ( -LRB- cord-329840-f3dsu36p 79 20 a a DT cord-329840-f3dsu36p 79 21 strong strong JJ cord-329840-f3dsu36p 79 22 activator activator NN cord-329840-f3dsu36p 79 23 of of IN cord-329840-f3dsu36p 79 24 oxidative oxidative JJ cord-329840-f3dsu36p 79 25 stress stress NN cord-329840-f3dsu36p 79 26 ) ) -RRB- cord-329840-f3dsu36p 79 27 to to IN cord-329840-f3dsu36p 79 28 angiotensin angiotensin NN cord-329840-f3dsu36p 79 29 1 1 CD cord-329840-f3dsu36p 79 30 - - SYM cord-329840-f3dsu36p 79 31 7 7 CD cord-329840-f3dsu36p 79 32 thereby thereby RB cord-329840-f3dsu36p 79 33 creating create VBG cord-329840-f3dsu36p 79 34 a a DT cord-329840-f3dsu36p 79 35 vicious vicious JJ cord-329840-f3dsu36p 79 36 circle circle NN cord-329840-f3dsu36p 79 37 of of IN cord-329840-f3dsu36p 79 38 enhanced enhance VBN cord-329840-f3dsu36p 79 39 viral viral JJ cord-329840-f3dsu36p 79 40 attack attack NN cord-329840-f3dsu36p 79 41 . . . cord-329840-f3dsu36p 80 1 In in IN cord-329840-f3dsu36p 80 2 summary summary NN cord-329840-f3dsu36p 80 3 , , , cord-329840-f3dsu36p 80 4 the the DT cord-329840-f3dsu36p 80 5 present present JJ cord-329840-f3dsu36p 80 6 study study NN cord-329840-f3dsu36p 80 7 demonstrates demonstrate VBZ cord-329840-f3dsu36p 80 8 1 1 CD cord-329840-f3dsu36p 80 9 0 0 NFP cord-329840-f3dsu36p 80 10 that that IN cord-329840-f3dsu36p 80 11 the the DT cord-329840-f3dsu36p 80 12 absence absence NN cord-329840-f3dsu36p 80 13 of of IN cord-329840-f3dsu36p 80 14 or or CC cord-329840-f3dsu36p 80 15 reduced reduce VBN cord-329840-f3dsu36p 80 16 oxidative oxidative JJ cord-329840-f3dsu36p 80 17 stress stress NN cord-329840-f3dsu36p 80 18 would would MD cord-329840-f3dsu36p 80 19 have have VB cord-329840-f3dsu36p 80 20 a a DT cord-329840-f3dsu36p 80 21 significant significant JJ cord-329840-f3dsu36p 80 22 beneficial beneficial JJ cord-329840-f3dsu36p 80 23 effect effect NN cord-329840-f3dsu36p 80 24 during during IN cord-329840-f3dsu36p 80 25 early early JJ cord-329840-f3dsu36p 80 26 stage stage NN cord-329840-f3dsu36p 80 27 of of IN cord-329840-f3dsu36p 80 28 viral viral JJ cord-329840-f3dsu36p 80 29 infection infection NN cord-329840-f3dsu36p 80 30 by by IN cord-329840-f3dsu36p 80 31 preventing prevent VBG cord-329840-f3dsu36p 80 32 viral viral JJ cord-329840-f3dsu36p 80 33 protein protein NN cord-329840-f3dsu36p 80 34 binding bind VBG cord-329840-f3dsu36p 80 35 on on IN cord-329840-f3dsu36p 80 36 the the DT cord-329840-f3dsu36p 80 37 host host NN cord-329840-f3dsu36p 80 38 cells cell NNS cord-329840-f3dsu36p 80 39 . . . cord-329840-f3dsu36p 81 1 Computational Computational NNP cord-329840-f3dsu36p 81 2 Setup Setup NNP cord-329840-f3dsu36p 81 3 . . . cord-329840-f3dsu36p 82 1 Setting set VBG cord-329840-f3dsu36p 82 2 up up RP cord-329840-f3dsu36p 82 3 of of IN cord-329840-f3dsu36p 82 4 protein protein NN cord-329840-f3dsu36p 82 5 systems system NNS cord-329840-f3dsu36p 82 6 and and CC cord-329840-f3dsu36p 82 7 all all DT cord-329840-f3dsu36p 82 8 structural structural JJ cord-329840-f3dsu36p 82 9 manipulations manipulation NNS cord-329840-f3dsu36p 82 10 were be VBD cord-329840-f3dsu36p 82 11 carried carry VBN cord-329840-f3dsu36p 82 12 out out RP cord-329840-f3dsu36p 82 13 using use VBG cord-329840-f3dsu36p 82 14 Visual Visual NNP cord-329840-f3dsu36p 82 15 Molecular Molecular NNP cord-329840-f3dsu36p 82 16 Dynamics Dynamics NNP cord-329840-f3dsu36p 82 17 ( ( -LRB- cord-329840-f3dsu36p 82 18 VMD VMD NNP cord-329840-f3dsu36p 82 19 ) ) -RRB- cord-329840-f3dsu36p 82 20 . . . cord-329840-f3dsu36p 83 1 21 21 CD cord-329840-f3dsu36p 84 1 Disulfide disulfide JJ cord-329840-f3dsu36p 84 2 groups group NNS cord-329840-f3dsu36p 84 3 were be VBD cord-329840-f3dsu36p 84 4 modified modify VBN cord-329840-f3dsu36p 84 5 to to IN cord-329840-f3dsu36p 84 6 thiols thiol NNS cord-329840-f3dsu36p 84 7 during during IN cord-329840-f3dsu36p 84 8 setting set VBG cord-329840-f3dsu36p 84 9 up up RP cord-329840-f3dsu36p 84 10 of of IN cord-329840-f3dsu36p 84 11 structures structure NNS cord-329840-f3dsu36p 84 12 using use VBG cord-329840-f3dsu36p 84 13 standard standard JJ cord-329840-f3dsu36p 84 14 VMD VMD NNP cord-329840-f3dsu36p 84 15 scripts script NNS cord-329840-f3dsu36p 84 16 . . . cord-329840-f3dsu36p 85 1 Molecular molecular JJ cord-329840-f3dsu36p 85 2 optimization optimization NN cord-329840-f3dsu36p 85 3 and and CC cord-329840-f3dsu36p 85 4 dynamics dynamic NNS cord-329840-f3dsu36p 85 5 ( ( -LRB- cord-329840-f3dsu36p 85 6 MD MD NNP cord-329840-f3dsu36p 85 7 ) ) -RRB- cord-329840-f3dsu36p 85 8 simulations simulation NNS cord-329840-f3dsu36p 85 9 were be VBD cord-329840-f3dsu36p 85 10 carried carry VBN cord-329840-f3dsu36p 85 11 out out RP cord-329840-f3dsu36p 85 12 using use VBG cord-329840-f3dsu36p 85 13 Nanoscale Nanoscale NNP cord-329840-f3dsu36p 85 14 Molecular Molecular NNP cord-329840-f3dsu36p 85 15 Dynamics Dynamics NNP cord-329840-f3dsu36p 85 16 ( ( -LRB- cord-329840-f3dsu36p 85 17 NAMD NAMD NNP cord-329840-f3dsu36p 85 18 ) ) -RRB- cord-329840-f3dsu36p 85 19 package package NN cord-329840-f3dsu36p 85 20 using use VBG cord-329840-f3dsu36p 85 21 CHARMM36 CHARMM36 NNP cord-329840-f3dsu36p 85 22 force force NN cord-329840-f3dsu36p 85 23 field field NN cord-329840-f3dsu36p 85 24 . . . cord-329840-f3dsu36p 86 1 [ [ -LRB- cord-329840-f3dsu36p 86 2 22 22 CD cord-329840-f3dsu36p 86 3 ] ] -RRB- cord-329840-f3dsu36p 86 4 [ [ -LRB- cord-329840-f3dsu36p 86 5 23 23 CD cord-329840-f3dsu36p 86 6 ] ] -RRB- cord-329840-f3dsu36p 87 1 [ [ -LRB- cord-329840-f3dsu36p 87 2 24 24 CD cord-329840-f3dsu36p 87 3 ] ] -RRB- cord-329840-f3dsu36p 87 4 [ [ -LRB- cord-329840-f3dsu36p 87 5 25 25 CD cord-329840-f3dsu36p 87 6 ] ] -RRB- cord-329840-f3dsu36p 87 7 [ [ -LRB- cord-329840-f3dsu36p 87 8 26 26 CD cord-329840-f3dsu36p 87 9 ] ] -RRB- cord-329840-f3dsu36p 88 1 During during IN cord-329840-f3dsu36p 88 2 MD MD NNP cord-329840-f3dsu36p 88 3 simulations simulation NNS cord-329840-f3dsu36p 88 4 , , , cord-329840-f3dsu36p 88 5 electrostatic electrostatic JJ cord-329840-f3dsu36p 88 6 energy energy NN cord-329840-f3dsu36p 88 7 calculations calculation NNS cord-329840-f3dsu36p 88 8 were be VBD cord-329840-f3dsu36p 88 9 carried carry VBN cord-329840-f3dsu36p 88 10 out out RP cord-329840-f3dsu36p 88 11 using use VBG cord-329840-f3dsu36p 88 12 particle particle NN cord-329840-f3dsu36p 88 13 mesh mesh NN cord-329840-f3dsu36p 88 14 Ewald Ewald NNP cord-329840-f3dsu36p 88 15 method method NN cord-329840-f3dsu36p 88 16 . . . cord-329840-f3dsu36p 89 1 27 27 CD cord-329840-f3dsu36p 90 1 Backbone backbone NN cord-329840-f3dsu36p 90 2 root root NN cord-329840-f3dsu36p 90 3 - - HYPH cord-329840-f3dsu36p 90 4 mean mean NN cord-329840-f3dsu36p 90 5 - - HYPH cord-329840-f3dsu36p 90 6 squaredeviation squaredeviation NN cord-329840-f3dsu36p 90 7 ( ( -LRB- cord-329840-f3dsu36p 90 8 RMSD RMSD NNP cord-329840-f3dsu36p 90 9 ) ) -RRB- cord-329840-f3dsu36p 90 10 calculations calculation NNS cord-329840-f3dsu36p 90 11 were be VBD cord-329840-f3dsu36p 90 12 performed perform VBN cord-329840-f3dsu36p 90 13 using use VBG cord-329840-f3dsu36p 90 14 VMD VMD NNP cord-329840-f3dsu36p 90 15 . . . cord-329840-f3dsu36p 91 1 Protein protein NN cord-329840-f3dsu36p 91 2 - - HYPH cord-329840-f3dsu36p 91 3 protein protein NN cord-329840-f3dsu36p 91 4 interactions interaction NNS cord-329840-f3dsu36p 91 5 were be VBD cord-329840-f3dsu36p 91 6 studied study VBN cord-329840-f3dsu36p 91 7 using use VBG cord-329840-f3dsu36p 91 8 Adaptive Adaptive NNP cord-329840-f3dsu36p 91 9 - - HYPH cord-329840-f3dsu36p 91 10 Basis Basis NNP cord-329840-f3dsu36p 91 11 Poisson Poisson NNP cord-329840-f3dsu36p 91 12 Boltzmann Boltzmann NNP cord-329840-f3dsu36p 91 13 Solver Solver NNP cord-329840-f3dsu36p 91 14 ( ( -LRB- cord-329840-f3dsu36p 91 15 APBS APBS NNP cord-329840-f3dsu36p 91 16 ) ) -RRB- cord-329840-f3dsu36p 91 17 . . . cord-329840-f3dsu36p 92 1 28 28 CD cord-329840-f3dsu36p 92 2 Electrostatic electrostatic JJ cord-329840-f3dsu36p 92 3 field field NN cord-329840-f3dsu36p 92 4 calculations calculation NNS cord-329840-f3dsu36p 92 5 were be VBD cord-329840-f3dsu36p 92 6 performed perform VBN cord-329840-f3dsu36p 92 7 using use VBG cord-329840-f3dsu36p 92 8 PDB2PQR PDB2PQR NNP cord-329840-f3dsu36p 92 9 program program NN cord-329840-f3dsu36p 92 10 suit suit NN cord-329840-f3dsu36p 92 11 . . . cord-329840-f3dsu36p 93 1 29 29 CD cord-329840-f3dsu36p 93 2 Molecular Molecular NNP cord-329840-f3dsu36p 93 3 Dynamics Dynamics NNPS cord-329840-f3dsu36p 93 4 Simulations Simulations NNPS cord-329840-f3dsu36p 93 5 . . . cord-329840-f3dsu36p 94 1 All all DT cord-329840-f3dsu36p 94 2 simulations simulation NNS cord-329840-f3dsu36p 94 3 were be VBD cord-329840-f3dsu36p 94 4 performed perform VBN cord-329840-f3dsu36p 94 5 using use VBG cord-329840-f3dsu36p 94 6 the the DT cord-329840-f3dsu36p 94 7 structure structure NN cord-329840-f3dsu36p 94 8 of of IN cord-329840-f3dsu36p 94 9 ACE2 ACE2 NNP cord-329840-f3dsu36p 94 10 bound bind VBN cord-329840-f3dsu36p 94 11 SARS SARS NNP cord-329840-f3dsu36p 94 12 - - HYPH cord-329840-f3dsu36p 94 13 CoV CoV NNP cord-329840-f3dsu36p 94 14 ( ( -LRB- cord-329840-f3dsu36p 94 15 PDB PDB NNP cord-329840-f3dsu36p 94 16 entry entry NN cord-329840-f3dsu36p 94 17 : : : cord-329840-f3dsu36p 94 18 3D0 3d0 CD cord-329840-f3dsu36p 94 19 G g NN cord-329840-f3dsu36p 94 20 ) ) -RRB- cord-329840-f3dsu36p 94 21 1 1 CD cord-329840-f3dsu36p 94 22 3 3 CD cord-329840-f3dsu36p 94 23 and and CC cord-329840-f3dsu36p 94 24 SCAR SCAR NNP cord-329840-f3dsu36p 94 25 - - HYPH cord-329840-f3dsu36p 94 26 CoV-2 cov-2 NN cord-329840-f3dsu36p 95 1 ( ( -LRB- cord-329840-f3dsu36p 95 2 PDB PDB NNP cord-329840-f3dsu36p 95 3 entry entry NN cord-329840-f3dsu36p 95 4 : : : cord-329840-f3dsu36p 95 5 6M0J 6m0j CD cord-329840-f3dsu36p 95 6 ) ) -RRB- cord-329840-f3dsu36p 95 7 15 15 CD cord-329840-f3dsu36p 95 8 . . . cord-329840-f3dsu36p 96 1 In in IN cord-329840-f3dsu36p 96 2 all all DT cord-329840-f3dsu36p 96 3 simulations simulation NNS cord-329840-f3dsu36p 96 4 , , , cord-329840-f3dsu36p 96 5 setup setup NN cord-329840-f3dsu36p 96 6 of of IN cord-329840-f3dsu36p 96 7 protein protein NN cord-329840-f3dsu36p 96 8 complexes complex NNS cord-329840-f3dsu36p 96 9 systems system NNS cord-329840-f3dsu36p 96 10 was be VBD cord-329840-f3dsu36p 96 11 carried carry VBN cord-329840-f3dsu36p 96 12 out out RP cord-329840-f3dsu36p 96 13 following follow VBG cord-329840-f3dsu36p 96 14 protocols protocol NNS cord-329840-f3dsu36p 96 15 used use VBD cord-329840-f3dsu36p 96 16 previous previous JJ cord-329840-f3dsu36p 96 17 studies study NNS cord-329840-f3dsu36p 96 18 from from IN cord-329840-f3dsu36p 96 19 this this DT cord-329840-f3dsu36p 96 20 lab lab NN cord-329840-f3dsu36p 96 21 . . . cord-329840-f3dsu36p 97 1 17 17 CD cord-329840-f3dsu36p 97 2 , , , cord-329840-f3dsu36p 97 3 30 30 CD cord-329840-f3dsu36p 97 4 Briefly briefly NN cord-329840-f3dsu36p 97 5 , , , cord-329840-f3dsu36p 97 6 hydrogens hydrogen NNS cord-329840-f3dsu36p 97 7 were be VBD cord-329840-f3dsu36p 97 8 added add VBN cord-329840-f3dsu36p 97 9 using use VBG cord-329840-f3dsu36p 97 10 the the DT cord-329840-f3dsu36p 97 11 HBUILD HBUILD NNP cord-329840-f3dsu36p 97 12 module module NN cord-329840-f3dsu36p 97 13 of of IN cord-329840-f3dsu36p 97 14 CHARMM CHARMM NNP cord-329840-f3dsu36p 97 15 . . . cord-329840-f3dsu36p 98 1 Ionic ionic JJ cord-329840-f3dsu36p 98 2 amino amino NN cord-329840-f3dsu36p 98 3 acid acid NN cord-329840-f3dsu36p 98 4 residues residue NNS cord-329840-f3dsu36p 98 5 were be VBD cord-329840-f3dsu36p 98 6 maintained maintain VBN cord-329840-f3dsu36p 98 7 in in IN cord-329840-f3dsu36p 98 8 a a DT cord-329840-f3dsu36p 98 9 protonation protonation JJ cord-329840-f3dsu36p 98 10 state state NN cord-329840-f3dsu36p 98 11 corresponding correspond VBG cord-329840-f3dsu36p 98 12 to to IN cord-329840-f3dsu36p 98 13 pH pH NNP cord-329840-f3dsu36p 98 14 7 7 CD cord-329840-f3dsu36p 98 15 . . . cord-329840-f3dsu36p 99 1 The the DT cord-329840-f3dsu36p 99 2 protonation protonation JJ cord-329840-f3dsu36p 99 3 state state NN cord-329840-f3dsu36p 99 4 of of IN cord-329840-f3dsu36p 99 5 histidine histidine NN cord-329840-f3dsu36p 99 6 residues residue NNS cord-329840-f3dsu36p 99 7 was be VBD cord-329840-f3dsu36p 99 8 determined determine VBN cord-329840-f3dsu36p 99 9 by by IN cord-329840-f3dsu36p 99 10 computing compute VBG cord-329840-f3dsu36p 99 11 the the DT cord-329840-f3dsu36p 99 12 pKa pKa NNPS cord-329840-f3dsu36p 99 13 using use VBG cord-329840-f3dsu36p 99 14 Binding bind VBG cord-329840-f3dsu36p 99 15 Free Free NNP cord-329840-f3dsu36p 99 16 Energy Energy NNP cord-329840-f3dsu36p 99 17 Calculations Calculations NNPS cord-329840-f3dsu36p 99 18 . . . cord-329840-f3dsu36p 100 1 Gibbs Gibbs NNP cord-329840-f3dsu36p 100 2 free free JJ cord-329840-f3dsu36p 100 3 energies energy NNS cord-329840-f3dsu36p 100 4 of of IN cord-329840-f3dsu36p 100 5 binding bind VBG cord-329840-f3dsu36p 100 6 between between IN cord-329840-f3dsu36p 100 7 the the DT cord-329840-f3dsu36p 100 8 ACE2 ACE2 NNP cord-329840-f3dsu36p 100 9 and and CC cord-329840-f3dsu36p 100 10 SARS SARS NNP cord-329840-f3dsu36p 100 11 CoV CoV NNP cord-329840-f3dsu36p 100 12 or or CC cord-329840-f3dsu36p 100 13 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 100 14 proteins protein NNS cord-329840-f3dsu36p 100 15 were be VBD cord-329840-f3dsu36p 100 16 calculated calculate VBN cord-329840-f3dsu36p 100 17 using use VBG cord-329840-f3dsu36p 100 18 APBS APBS NNP cord-329840-f3dsu36p 100 19 using use VBG cord-329840-f3dsu36p 100 20 a a DT cord-329840-f3dsu36p 100 21 standardized standardized JJ cord-329840-f3dsu36p 100 22 method method NN cord-329840-f3dsu36p 100 23 of of IN cord-329840-f3dsu36p 100 24 a a DT cord-329840-f3dsu36p 100 25 treecode treecode NNP cord-329840-f3dsu36p 100 26 - - HYPH cord-329840-f3dsu36p 100 27 accelerated accelerate VBN cord-329840-f3dsu36p 100 28 boundary boundary JJ cord-329840-f3dsu36p 100 29 integral integral JJ cord-329840-f3dsu36p 100 30 Poisson Poisson NNP cord-329840-f3dsu36p 100 31 - - HYPH cord-329840-f3dsu36p 100 32 Boltzmann Boltzmann NNP cord-329840-f3dsu36p 100 33 equation equation NN cord-329840-f3dsu36p 100 34 solver solver NN cord-329840-f3dsu36p 100 35 ( ( -LRB- cord-329840-f3dsu36p 100 36 TABI TABI NNP cord-329840-f3dsu36p 100 37 - - HYPH cord-329840-f3dsu36p 100 38 PB PB NNP cord-329840-f3dsu36p 100 39 ) ) -RRB- cord-329840-f3dsu36p 100 40 . . . cord-329840-f3dsu36p 101 1 33 33 CD cord-329840-f3dsu36p 102 1 In in IN cord-329840-f3dsu36p 102 2 this this DT cord-329840-f3dsu36p 102 3 method method NN cord-329840-f3dsu36p 102 4 , , , cord-329840-f3dsu36p 102 5 the the DT cord-329840-f3dsu36p 102 6 protein protein NN cord-329840-f3dsu36p 102 7 surface surface NN cord-329840-f3dsu36p 102 8 is be VBZ cord-329840-f3dsu36p 102 9 triangulated triangulate VBN cord-329840-f3dsu36p 102 10 , , , cord-329840-f3dsu36p 102 11 and and CC cord-329840-f3dsu36p 102 12 electrostatic electrostatic JJ cord-329840-f3dsu36p 102 13 surface surface NN cord-329840-f3dsu36p 102 14 potentials potential NNS cord-329840-f3dsu36p 102 15 are be VBP cord-329840-f3dsu36p 102 16 computed compute VBN cord-329840-f3dsu36p 102 17 . . . cord-329840-f3dsu36p 103 1 The the DT cord-329840-f3dsu36p 103 2 discretization discretization NN cord-329840-f3dsu36p 103 3 of of IN cord-329840-f3dsu36p 103 4 surface surface NN cord-329840-f3dsu36p 103 5 potentials potential NNS cord-329840-f3dsu36p 103 6 is be VBZ cord-329840-f3dsu36p 103 7 utilized utilize VBN cord-329840-f3dsu36p 103 8 to to TO cord-329840-f3dsu36p 103 9 compute compute VB cord-329840-f3dsu36p 103 10 the the DT cord-329840-f3dsu36p 103 11 net net JJ cord-329840-f3dsu36p 103 12 energy energy NN cord-329840-f3dsu36p 103 13 due due IN cord-329840-f3dsu36p 103 14 to to IN cord-329840-f3dsu36p 103 15 solvation solvation NN cord-329840-f3dsu36p 103 16 as as RB cord-329840-f3dsu36p 103 17 well well RB cord-329840-f3dsu36p 103 18 as as IN cord-329840-f3dsu36p 103 19 electrostatic electrostatic JJ cord-329840-f3dsu36p 103 20 interactions interaction NNS cord-329840-f3dsu36p 103 21 between between IN cord-329840-f3dsu36p 103 22 the the DT cord-329840-f3dsu36p 103 23 two two CD cord-329840-f3dsu36p 103 24 protein protein NN cord-329840-f3dsu36p 103 25 subunits subunit NNS cord-329840-f3dsu36p 103 26 , , , cord-329840-f3dsu36p 103 27 as as IN cord-329840-f3dsu36p 103 28 outlined outline VBN cord-329840-f3dsu36p 103 29 in in IN cord-329840-f3dsu36p 103 30 thermodynamic thermodynamic JJ cord-329840-f3dsu36p 103 31 scheme scheme NN cord-329840-f3dsu36p 103 32 , , , cord-329840-f3dsu36p 103 33 Scheme scheme NN cord-329840-f3dsu36p 103 34 1 1 CD cord-329840-f3dsu36p 103 35 . . . cord-329840-f3dsu36p 104 1 Following follow VBG cord-329840-f3dsu36p 104 2 Scheme scheme NN cord-329840-f3dsu36p 104 3 1 1 CD cord-329840-f3dsu36p 104 4 , , , cord-329840-f3dsu36p 104 5 the the DT cord-329840-f3dsu36p 104 6 free free JJ cord-329840-f3dsu36p 104 7 energy energy NN cord-329840-f3dsu36p 104 8 of of IN cord-329840-f3dsu36p 104 9 binding binding NN cord-329840-f3dsu36p 104 10 of of IN cord-329840-f3dsu36p 104 11 the the DT cord-329840-f3dsu36p 104 12 two two CD cord-329840-f3dsu36p 104 13 protein protein NN cord-329840-f3dsu36p 104 14 fragments fragment NNS cord-329840-f3dsu36p 104 15 in in IN cord-329840-f3dsu36p 104 16 water water NN cord-329840-f3dsu36p 104 17 , , , cord-329840-f3dsu36p 104 18 can can MD cord-329840-f3dsu36p 104 19 be be VB cord-329840-f3dsu36p 104 20 expressed express VBN cord-329840-f3dsu36p 104 21 as as IN cord-329840-f3dsu36p 104 22 a a DT cord-329840-f3dsu36p 104 23 sum sum NN cord-329840-f3dsu36p 104 24 of of IN cord-329840-f3dsu36p 104 25 two two CD cord-329840-f3dsu36p 104 26 components component NNS cord-329840-f3dsu36p 104 27 ( ( -LRB- cord-329840-f3dsu36p 104 28 eq eq NNP cord-329840-f3dsu36p 104 29 . . NNP cord-329840-f3dsu36p 104 30 1 1 LS cord-329840-f3dsu36p 104 31 ) ) -RRB- cord-329840-f3dsu36p 104 32 where where WRB cord-329840-f3dsu36p 104 33 the the DT cord-329840-f3dsu36p 104 34 ∆ ∆ NN cord-329840-f3dsu36p 104 35 Coul Coul NNP cord-329840-f3dsu36p 104 36 G G NNP cord-329840-f3dsu36p 104 37 represents represent VBZ cord-329840-f3dsu36p 104 38 the the DT cord-329840-f3dsu36p 104 39 Coulombic Coulombic NNP cord-329840-f3dsu36p 104 40 ( ( -LRB- cord-329840-f3dsu36p 104 41 electrostatic electrostatic JJ cord-329840-f3dsu36p 104 42 ) ) -RRB- cord-329840-f3dsu36p 104 43 interactions interaction NNS cord-329840-f3dsu36p 104 44 between between IN cord-329840-f3dsu36p 104 45 the the DT cord-329840-f3dsu36p 104 46 proteins protein NNS cord-329840-f3dsu36p 104 47 occurring occur VBG cord-329840-f3dsu36p 104 48 at at IN cord-329840-f3dsu36p 104 49 the the DT cord-329840-f3dsu36p 104 50 protein protein NN cord-329840-f3dsu36p 104 51 - - HYPH cord-329840-f3dsu36p 104 52 protein protein NN cord-329840-f3dsu36p 104 53 interface interface NN cord-329840-f3dsu36p 104 54 ( ( -LRB- cord-329840-f3dsu36p 104 55 Scheme scheme NN cord-329840-f3dsu36p 104 56 1 1 CD cord-329840-f3dsu36p 104 57 ) ) -RRB- cord-329840-f3dsu36p 104 58 and and CC cord-329840-f3dsu36p 105 1 ∆ ∆ NNP cord-329840-f3dsu36p 105 2 ∆ ∆ NNP cord-329840-f3dsu36p 105 3 solv solv NNP cord-329840-f3dsu36p 105 4 G G NNP cord-329840-f3dsu36p 105 5 is be VBZ cord-329840-f3dsu36p 105 6 the the DT cord-329840-f3dsu36p 105 7 difference difference NN cord-329840-f3dsu36p 105 8 of of IN cord-329840-f3dsu36p 105 9 the the DT cord-329840-f3dsu36p 105 10 solvation solvation NN cord-329840-f3dsu36p 105 11 energies energy NNS cord-329840-f3dsu36p 105 12 between between IN cord-329840-f3dsu36p 105 13 the the DT cord-329840-f3dsu36p 105 14 complex complex NN cord-329840-f3dsu36p 105 15 and and CC cord-329840-f3dsu36p 105 16 the the DT cord-329840-f3dsu36p 105 17 corresponding correspond VBG cord-329840-f3dsu36p 105 18 free free JJ cord-329840-f3dsu36p 105 19 proteins protein NNS cord-329840-f3dsu36p 105 20 : : : cord-329840-f3dsu36p 105 21 However however RB cord-329840-f3dsu36p 105 22 , , , cord-329840-f3dsu36p 105 23 the the DT cord-329840-f3dsu36p 105 24 solvation solvation NN cord-329840-f3dsu36p 105 25 calculation calculation NN cord-329840-f3dsu36p 105 26 used use VBN cord-329840-f3dsu36p 105 27 only only JJ cord-329840-f3dsu36p 105 28 part part NN cord-329840-f3dsu36p 105 29 of of IN cord-329840-f3dsu36p 105 30 the the DT cord-329840-f3dsu36p 105 31 entire entire JJ cord-329840-f3dsu36p 105 32 spike spike NN cord-329840-f3dsu36p 105 33 protein protein NN cord-329840-f3dsu36p 105 34 as as RB cord-329840-f3dsu36p 105 35 well well RB cord-329840-f3dsu36p 105 36 as as IN cord-329840-f3dsu36p 105 37 the the DT cord-329840-f3dsu36p 105 38 ACE2 ACE2 NNP cord-329840-f3dsu36p 105 39 , , , cord-329840-f3dsu36p 105 40 therefore therefore RB cord-329840-f3dsu36p 105 41 ∆ ∆ NNP cord-329840-f3dsu36p 105 42 bind bind VB cord-329840-f3dsu36p 105 43 G G NNP cord-329840-f3dsu36p 105 44 TABI TABI NNP cord-329840-f3dsu36p 105 45 - - HYPH cord-329840-f3dsu36p 105 46 PB PB NNP cord-329840-f3dsu36p 105 47 was be VBD cord-329840-f3dsu36p 105 48 calibrated calibrate VBN cord-329840-f3dsu36p 105 49 by by IN cord-329840-f3dsu36p 105 50 correcting correct VBG cord-329840-f3dsu36p 105 51 ∆ ∆ NNP cord-329840-f3dsu36p 105 52 ∆ ∆ NNP cord-329840-f3dsu36p 105 53 solv solv NN cord-329840-f3dsu36p 105 54 G G NNP cord-329840-f3dsu36p 105 55 using use VBG cord-329840-f3dsu36p 105 56 experimentally experimentally RB cord-329840-f3dsu36p 105 57 known know VBN cord-329840-f3dsu36p 105 58 binding bind VBG cord-329840-f3dsu36p 105 59 free free JJ cord-329840-f3dsu36p 105 60 energy energy NN cord-329840-f3dsu36p 105 61 of of IN cord-329840-f3dsu36p 105 62 ACE2···CoV-2 ACE2···CoV-2 NNP cord-329840-f3dsu36p 105 63 : : : cord-329840-f3dsu36p 105 64 where where WRB cord-329840-f3dsu36p 105 65 K K NNP cord-329840-f3dsu36p 105 66 d d NNP cord-329840-f3dsu36p 105 67 is be VBZ cord-329840-f3dsu36p 105 68 the the DT cord-329840-f3dsu36p 105 69 experimental experimental JJ cord-329840-f3dsu36p 105 70 dissociation dissociation NN cord-329840-f3dsu36p 105 71 constant constant NN cord-329840-f3dsu36p 105 72 , , , cord-329840-f3dsu36p 105 73 which which WDT cord-329840-f3dsu36p 105 74 is be VBZ cord-329840-f3dsu36p 105 75 equal equal JJ cord-329840-f3dsu36p 105 76 to to IN cord-329840-f3dsu36p 105 77 37 37 CD cord-329840-f3dsu36p 105 78 nM. nm. NN cord-329840-f3dsu36p 105 79 16 16 CD cord-329840-f3dsu36p 106 1 The the DT cord-329840-f3dsu36p 106 2 corrected correct VBN cord-329840-f3dsu36p 106 3 free free JJ cord-329840-f3dsu36p 106 4 energy energy NN cord-329840-f3dsu36p 106 5 of of IN cord-329840-f3dsu36p 106 6 the the DT cord-329840-f3dsu36p 106 7 solvation solvation NN cord-329840-f3dsu36p 106 8 Using use VBG cord-329840-f3dsu36p 106 9 the the DT cord-329840-f3dsu36p 106 10 ∆ ∆ NN cord-329840-f3dsu36p 106 11 G G NNP cord-329840-f3dsu36p 106 12 corr corr NNP cord-329840-f3dsu36p 106 13 and and CC cord-329840-f3dsu36p 106 14 eq eq NNP cord-329840-f3dsu36p 106 15 . . NNP cord-329840-f3dsu36p 106 16 4 4 CD cord-329840-f3dsu36p 106 17 , , , cord-329840-f3dsu36p 106 18 the the DT cord-329840-f3dsu36p 106 19 corrected correct VBN cord-329840-f3dsu36p 106 20 binding bind VBG cord-329840-f3dsu36p 106 21 free free JJ cord-329840-f3dsu36p 106 22 energy energy NN cord-329840-f3dsu36p 106 23 , , , cord-329840-f3dsu36p 106 24 ∆ ∆ NNP cord-329840-f3dsu36p 106 25 bind bind VBP cord-329840-f3dsu36p 106 26 G G NNP cord-329840-f3dsu36p 106 27 o o NN cord-329840-f3dsu36p 106 28 of of IN cord-329840-f3dsu36p 106 29 all all DT cord-329840-f3dsu36p 106 30 protein protein NN cord-329840-f3dsu36p 106 31 complexes complex NNS cord-329840-f3dsu36p 106 32 is be VBZ cord-329840-f3dsu36p 106 33 expressed express VBN cord-329840-f3dsu36p 106 34 by by IN cord-329840-f3dsu36p 106 35 As as IN cord-329840-f3dsu36p 106 36 shown show VBN cord-329840-f3dsu36p 106 37 in in IN cord-329840-f3dsu36p 106 38 eq eq NNP cord-329840-f3dsu36p 106 39 . . NNP cord-329840-f3dsu36p 106 40 4 4 CD cord-329840-f3dsu36p 106 41 , , , cord-329840-f3dsu36p 106 42 the the DT cord-329840-f3dsu36p 106 43 combination combination NN cord-329840-f3dsu36p 106 44 of of IN cord-329840-f3dsu36p 106 45 last last JJ cord-329840-f3dsu36p 106 46 two two CD cord-329840-f3dsu36p 106 47 terms term NNS cord-329840-f3dsu36p 106 48 in in IN cord-329840-f3dsu36p 106 49 eq eq NNP cord-329840-f3dsu36p 106 50 . . NNP cord-329840-f3dsu36p 106 51 5 5 CD cord-329840-f3dsu36p 106 52 is be VBZ cord-329840-f3dsu36p 106 53 equal equal JJ cord-329840-f3dsu36p 106 54 to to IN cord-329840-f3dsu36p 106 55 ∆ ∆ NNP cord-329840-f3dsu36p 106 56 ∆ ∆ NN cord-329840-f3dsu36p 106 57 solv solv NN cord-329840-f3dsu36p 106 58 G G NNP cord-329840-f3dsu36p 106 59 corr corr NN cord-329840-f3dsu36p 106 60 . . . cord-329840-f3dsu36p 107 1 Therefore therefore RB cord-329840-f3dsu36p 107 2 , , , cord-329840-f3dsu36p 107 3 eq eq NNP cord-329840-f3dsu36p 107 4 . . NNP cord-329840-f3dsu36p 107 5 5 5 CD cord-329840-f3dsu36p 107 6 can can MD cord-329840-f3dsu36p 107 7 be be VB cord-329840-f3dsu36p 107 8 simplified simplify VBN cord-329840-f3dsu36p 107 9 as as IN cord-329840-f3dsu36p 107 10 : : : cord-329840-f3dsu36p 107 11 Figure figure NN cord-329840-f3dsu36p 107 12 1 1 CD cord-329840-f3dsu36p 107 13 . . . cord-329840-f3dsu36p 108 1 Sequence sequence NN cord-329840-f3dsu36p 108 2 alignment alignment NN cord-329840-f3dsu36p 108 3 ( ( -LRB- cord-329840-f3dsu36p 108 4 generated generate VBN cord-329840-f3dsu36p 108 5 by by IN cord-329840-f3dsu36p 108 6 Clustal Clustal NNP cord-329840-f3dsu36p 108 7 Omega Omega NNP cord-329840-f3dsu36p 108 8 35 35 CD cord-329840-f3dsu36p 108 9 ) ) -RRB- cord-329840-f3dsu36p 108 10 between between IN cord-329840-f3dsu36p 108 11 the the DT cord-329840-f3dsu36p 108 12 receptor receptor NN cord-329840-f3dsu36p 108 13 - - HYPH cord-329840-f3dsu36p 108 14 binding bind VBG cord-329840-f3dsu36p 108 15 domain domain NN cord-329840-f3dsu36p 108 16 of of IN cord-329840-f3dsu36p 108 17 SARS SARS NNP cord-329840-f3dsu36p 108 18 - - HYPH cord-329840-f3dsu36p 108 19 CoV CoV NNP cord-329840-f3dsu36p 108 20 and and CC cord-329840-f3dsu36p 108 21 SARS SARS NNP cord-329840-f3dsu36p 108 22 - - HYPH cord-329840-f3dsu36p 108 23 CoV2 cov2 NN cord-329840-f3dsu36p 108 24 proteins protein NNS cord-329840-f3dsu36p 108 25 . . . cord-329840-f3dsu36p 109 1 The the DT cord-329840-f3dsu36p 109 2 " " `` cord-329840-f3dsu36p 109 3 * * NFP cord-329840-f3dsu36p 109 4 " " '' cord-329840-f3dsu36p 109 5 represents represent VBZ cord-329840-f3dsu36p 109 6 the the DT cord-329840-f3dsu36p 109 7 identical identical JJ cord-329840-f3dsu36p 109 8 residues residue NNS cord-329840-f3dsu36p 109 9 , , , cord-329840-f3dsu36p 109 10 " " '' cord-329840-f3dsu36p 109 11 : : : cord-329840-f3dsu36p 109 12 " " `` cord-329840-f3dsu36p 109 13 represents represent VBZ cord-329840-f3dsu36p 109 14 similar similar JJ cord-329840-f3dsu36p 109 15 residues residue NNS cord-329840-f3dsu36p 109 16 , , , cord-329840-f3dsu36p 109 17 and and CC cord-329840-f3dsu36p 109 18 gap gap NN cord-329840-f3dsu36p 109 19 represents represent VBZ cord-329840-f3dsu36p 109 20 dissimilar dissimilar JJ cord-329840-f3dsu36p 109 21 residues residue NNS cord-329840-f3dsu36p 109 22 . . . cord-329840-f3dsu36p 110 1 The the DT cord-329840-f3dsu36p 110 2 cysteine cysteine NN cord-329840-f3dsu36p 110 3 residues residue NNS cord-329840-f3dsu36p 110 4 are be VBP cord-329840-f3dsu36p 110 5 highlighted highlight VBN cord-329840-f3dsu36p 110 6 in in IN cord-329840-f3dsu36p 110 7 yellow yellow JJ cord-329840-f3dsu36p 110 8 . . . cord-329840-f3dsu36p 111 1 RVQPTESIVRFPNITNLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFK RVQPTESIVRFPNITNLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFK NNP cord-329840-f3dsu36p 111 2 60 60 CD cord-329840-f3dsu36p 111 3 CoV cov NN cord-329840-f3dsu36p 111 4 ------------------PFGEVFNATKFPSVYAWERKKISNCVADYSVLYNSTFFSTFK ------------------PFGEVFNATKFPSVYAWERKKISNCVADYSVLYNSTFFSTFK NNP cord-329840-f3dsu36p 111 5 42 42 CD cord-329840-f3dsu36p 112 1 * * NFP cord-329840-f3dsu36p 112 2 * * NFP cord-329840-f3dsu36p 112 3 * * NFP cord-329840-f3dsu36p 112 4 * * NFP cord-329840-f3dsu36p 112 5 * * NFP cord-329840-f3dsu36p 112 6 * * NFP cord-329840-f3dsu36p 112 7 * * NFP cord-329840-f3dsu36p 112 8 * * NFP cord-329840-f3dsu36p 112 9 * * NFP cord-329840-f3dsu36p 112 10 : : : cord-329840-f3dsu36p 113 1 * * NFP cord-329840-f3dsu36p 113 2 * * NFP cord-329840-f3dsu36p 113 3 * * NFP cord-329840-f3dsu36p 113 4 * * NFP cord-329840-f3dsu36p 113 5 * * NFP cord-329840-f3dsu36p 113 6 * * NFP cord-329840-f3dsu36p 113 7 : : : cord-329840-f3dsu36p 114 1 * * NFP cord-329840-f3dsu36p 114 2 * * NFP cord-329840-f3dsu36p 114 3 : : : cord-329840-f3dsu36p 115 1 * * NFP cord-329840-f3dsu36p 115 2 * * NFP cord-329840-f3dsu36p 115 3 * * NFP cord-329840-f3dsu36p 115 4 * * NFP cord-329840-f3dsu36p 115 5 * * NFP cord-329840-f3dsu36p 115 6 * * NFP cord-329840-f3dsu36p 115 7 * * NFP cord-329840-f3dsu36p 115 8 * * NFP cord-329840-f3dsu36p 115 9 * * NFP cord-329840-f3dsu36p 115 10 * * NFP cord-329840-f3dsu36p 115 11 * * NFP cord-329840-f3dsu36p 115 12 * * NFP cord-329840-f3dsu36p 115 13 * * NFP cord-329840-f3dsu36p 115 14 * * NFP cord-329840-f3dsu36p 115 15 : : : cord-329840-f3dsu36p 116 1 * * NFP cord-329840-f3dsu36p 116 2 * * NFP cord-329840-f3dsu36p 116 3 * * NFP cord-329840-f3dsu36p 116 4 * * NFP cord-329840-f3dsu36p 116 5 * * NFP cord-329840-f3dsu36p 116 6 CYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNS CYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNS NNP cord-329840-f3dsu36p 117 1 120 120 CD cord-329840-f3dsu36p 117 2 CoV cov NN cord-329840-f3dsu36p 117 3 CYGVSATKLNDLCFSNVYADSFVVKGDDVRQIAPGQTGVIADYNYKLPDDFMGCVLAWNT CYGVSATKLNDLCFSNVYADSFVVKGDDVRQIAPGQTGVIADYNYKLPDDFMGCVLAWNT NNP cord-329840-f3dsu36p 117 4 102 102 CD cord-329840-f3dsu36p 118 1 * * NFP cord-329840-f3dsu36p 118 2 * * NFP cord-329840-f3dsu36p 118 3 * * NFP cord-329840-f3dsu36p 118 4 * * NFP cord-329840-f3dsu36p 118 5 * * NFP cord-329840-f3dsu36p 118 6 * * NFP cord-329840-f3dsu36p 118 7 * * NFP cord-329840-f3dsu36p 118 8 * * NFP cord-329840-f3dsu36p 118 9 * * NFP cord-329840-f3dsu36p 118 10 * * NFP cord-329840-f3dsu36p 118 11 * * NFP cord-329840-f3dsu36p 118 12 * * NFP cord-329840-f3dsu36p 118 13 * * NFP cord-329840-f3dsu36p 118 14 : : : cord-329840-f3dsu36p 119 1 * * NFP cord-329840-f3dsu36p 119 2 * * NFP cord-329840-f3dsu36p 119 3 * * NFP cord-329840-f3dsu36p 119 4 * * NFP cord-329840-f3dsu36p 119 5 * * NFP cord-329840-f3dsu36p 119 6 * * NFP cord-329840-f3dsu36p 119 7 * * NFP cord-329840-f3dsu36p 119 8 * * NFP cord-329840-f3dsu36p 119 9 : : : cord-329840-f3dsu36p 119 10 : : : cord-329840-f3dsu36p 120 1 * * NFP cord-329840-f3dsu36p 120 2 * * NFP cord-329840-f3dsu36p 120 3 : : : cord-329840-f3dsu36p 121 1 * * NFP cord-329840-f3dsu36p 121 2 * * NFP cord-329840-f3dsu36p 121 3 * * NFP cord-329840-f3dsu36p 121 4 * * NFP cord-329840-f3dsu36p 121 5 * * NFP cord-329840-f3dsu36p 121 6 * * NFP cord-329840-f3dsu36p 121 7 * * NFP cord-329840-f3dsu36p 121 8 * * NFP cord-329840-f3dsu36p 121 9 * * NFP cord-329840-f3dsu36p 121 10 * * NFP cord-329840-f3dsu36p 121 11 * * NFP cord-329840-f3dsu36p 121 12 * * NFP cord-329840-f3dsu36p 121 13 * * NFP cord-329840-f3dsu36p 121 14 * * NFP cord-329840-f3dsu36p 121 15 * * NFP cord-329840-f3dsu36p 121 16 * * NFP cord-329840-f3dsu36p 121 17 * * NFP cord-329840-f3dsu36p 121 18 * * NFP cord-329840-f3dsu36p 121 19 * * NFP cord-329840-f3dsu36p 121 20 * * NFP cord-329840-f3dsu36p 121 21 * * NFP cord-329840-f3dsu36p 121 22 * * NFP cord-329840-f3dsu36p 121 23 * * NFP cord-329840-f3dsu36p 121 24 * * NFP cord-329840-f3dsu36p 121 25 * * NFP cord-329840-f3dsu36p 121 26 : : : cord-329840-f3dsu36p 121 27 * * NFP cord-329840-f3dsu36p 122 1 * * NFP cord-329840-f3dsu36p 122 2 * * NFP cord-329840-f3dsu36p 122 3 : : : cord-329840-f3dsu36p 122 4 The the DT cord-329840-f3dsu36p 122 5 medium medium JJ cord-329840-f3dsu36p 122 6 - - HYPH cord-329840-f3dsu36p 122 7 scale scale NN cord-329840-f3dsu36p 122 8 fluctuations fluctuation NNS cord-329840-f3dsu36p 122 9 are be VBP cord-329840-f3dsu36p 122 10 shown show VBN cord-329840-f3dsu36p 122 11 in in IN cord-329840-f3dsu36p 122 12 green green JJ cord-329840-f3dsu36p 122 13 . . . cord-329840-f3dsu36p 123 1 Coronavirus Coronavirus NNP cord-329840-f3dsu36p 123 2 envelope envelope NN cord-329840-f3dsu36p 123 3 protein protein NN cord-329840-f3dsu36p 123 4 : : : cord-329840-f3dsu36p 123 5 current current JJ cord-329840-f3dsu36p 123 6 knowledge knowledge NN cord-329840-f3dsu36p 123 7 Coronaviruses Coronaviruses NNPS cord-329840-f3dsu36p 123 8 : : : cord-329840-f3dsu36p 123 9 an an DT cord-329840-f3dsu36p 123 10 overview overview NN cord-329840-f3dsu36p 123 11 of of IN cord-329840-f3dsu36p 123 12 their -PRON- PRP$ cord-329840-f3dsu36p 123 13 replication replication NN cord-329840-f3dsu36p 123 14 and and CC cord-329840-f3dsu36p 123 15 pathogenesis pathogenesis NN cord-329840-f3dsu36p 123 16 Structure Structure NNP cord-329840-f3dsu36p 123 17 analysis analysis NN cord-329840-f3dsu36p 123 18 of of IN cord-329840-f3dsu36p 123 19 the the DT cord-329840-f3dsu36p 123 20 receptor receptor NN cord-329840-f3dsu36p 123 21 binding binding NN cord-329840-f3dsu36p 123 22 of of IN cord-329840-f3dsu36p 123 23 2019-nCoV 2019-ncov CD cord-329840-f3dsu36p 123 24 High high JJ cord-329840-f3dsu36p 123 25 expression expression NN cord-329840-f3dsu36p 123 26 of of IN cord-329840-f3dsu36p 123 27 ACE2 ACE2 NNP cord-329840-f3dsu36p 123 28 receptor receptor NN cord-329840-f3dsu36p 123 29 of of IN cord-329840-f3dsu36p 123 30 2019-nCoV 2019-ncov CD cord-329840-f3dsu36p 123 31 on on IN cord-329840-f3dsu36p 123 32 the the DT cord-329840-f3dsu36p 123 33 epithelial epithelial JJ cord-329840-f3dsu36p 123 34 cells cell NNS cord-329840-f3dsu36p 123 35 of of IN cord-329840-f3dsu36p 123 36 oral oral JJ cord-329840-f3dsu36p 123 37 mucosa mucosa JJ cord-329840-f3dsu36p 123 38 Inhibition inhibition NN cord-329840-f3dsu36p 123 39 of of IN cord-329840-f3dsu36p 123 40 human human JJ cord-329840-f3dsu36p 123 41 immunodeficiency immunodeficiency NN cord-329840-f3dsu36p 123 42 virus virus NN cord-329840-f3dsu36p 123 43 infection infection NN cord-329840-f3dsu36p 123 44 by by IN cord-329840-f3dsu36p 123 45 agents agent NNS cord-329840-f3dsu36p 123 46 that that WDT cord-329840-f3dsu36p 123 47 interfere interfere VBP cord-329840-f3dsu36p 123 48 with with IN cord-329840-f3dsu36p 123 49 thiol thiol NN cord-329840-f3dsu36p 123 50 - - HYPH cord-329840-f3dsu36p 123 51 disulfide disulfide NN cord-329840-f3dsu36p 123 52 interchange interchange NN cord-329840-f3dsu36p 123 53 upon upon IN cord-329840-f3dsu36p 123 54 virus virus NN cord-329840-f3dsu36p 123 55 - - HYPH cord-329840-f3dsu36p 123 56 receptor receptor NN cord-329840-f3dsu36p 123 57 interaction interaction NN cord-329840-f3dsu36p 123 58 Inhibitors Inhibitors NNP cord-329840-f3dsu36p 123 59 of of IN cord-329840-f3dsu36p 123 60 protein protein NN cord-329840-f3dsu36p 123 61 - - HYPH cord-329840-f3dsu36p 123 62 disulfide disulfide NN cord-329840-f3dsu36p 123 63 isomerase isomerase NN cord-329840-f3dsu36p 123 64 prevent prevent VBP cord-329840-f3dsu36p 123 65 cleavage cleavage NN cord-329840-f3dsu36p 123 66 of of IN cord-329840-f3dsu36p 123 67 disulfide disulfide JJ cord-329840-f3dsu36p 123 68 bonds bond NNS cord-329840-f3dsu36p 123 69 in in IN cord-329840-f3dsu36p 123 70 receptor receptor NN cord-329840-f3dsu36p 123 71 - - HYPH cord-329840-f3dsu36p 123 72 bound bind VBN cord-329840-f3dsu36p 123 73 glycoprotein glycoprotein NN cord-329840-f3dsu36p 123 74 120 120 CD cord-329840-f3dsu36p 123 75 and and CC cord-329840-f3dsu36p 123 76 prevent prevent VB cord-329840-f3dsu36p 123 77 HIV-1 HIV-1 NNP cord-329840-f3dsu36p 123 78 entry entry NN cord-329840-f3dsu36p 123 79 Significant significant JJ cord-329840-f3dsu36p 123 80 redox redox JJ cord-329840-f3dsu36p 123 81 insensitivity insensitivity NN cord-329840-f3dsu36p 123 82 of of IN cord-329840-f3dsu36p 123 83 the the DT cord-329840-f3dsu36p 123 84 functions function NNS cord-329840-f3dsu36p 123 85 of of IN cord-329840-f3dsu36p 123 86 the the DT cord-329840-f3dsu36p 123 87 SARS SARS NNP cord-329840-f3dsu36p 123 88 - - HYPH cord-329840-f3dsu36p 123 89 CoV CoV NNP cord-329840-f3dsu36p 123 90 spike spike NN cord-329840-f3dsu36p 123 91 glycoprotein glycoprotein NN cord-329840-f3dsu36p 123 92 : : : cord-329840-f3dsu36p 124 1 comparison comparison NN cord-329840-f3dsu36p 124 2 with with IN cord-329840-f3dsu36p 124 3 HIV HIV NNP cord-329840-f3dsu36p 124 4 envelope envelope NN cord-329840-f3dsu36p 124 5 Cell cell NN cord-329840-f3dsu36p 124 6 surface surface NN cord-329840-f3dsu36p 124 7 protein protein NN cord-329840-f3dsu36p 124 8 disulfide disulfide NN cord-329840-f3dsu36p 124 9 isomerase isomerase NN cord-329840-f3dsu36p 124 10 regulates regulate VBZ cord-329840-f3dsu36p 124 11 natriuretic natriuretic JJ cord-329840-f3dsu36p 124 12 peptide peptide JJ cord-329840-f3dsu36p 124 13 generation generation NN cord-329840-f3dsu36p 124 14 of of IN cord-329840-f3dsu36p 124 15 cyclic cyclic JJ cord-329840-f3dsu36p 124 16 guanosine guanosine NN cord-329840-f3dsu36p 125 1 monophosphate monophosphate NN cord-329840-f3dsu36p 126 1 The the DT cord-329840-f3dsu36p 126 2 role role NN cord-329840-f3dsu36p 126 3 of of IN cord-329840-f3dsu36p 126 4 cellular cellular JJ cord-329840-f3dsu36p 126 5 oxidoreductases oxidoreductase NNS cord-329840-f3dsu36p 126 6 in in IN cord-329840-f3dsu36p 126 7 viral viral JJ cord-329840-f3dsu36p 126 8 entry entry NN cord-329840-f3dsu36p 126 9 and and CC cord-329840-f3dsu36p 126 10 virus virus NN cord-329840-f3dsu36p 126 11 infectionassociated infectionassociate VBN cord-329840-f3dsu36p 126 12 oxidative oxidative JJ cord-329840-f3dsu36p 126 13 stress stress NN cord-329840-f3dsu36p 126 14 : : : cord-329840-f3dsu36p 126 15 potential potential JJ cord-329840-f3dsu36p 126 16 therapeutic therapeutic JJ cord-329840-f3dsu36p 126 17 applications application NNS cord-329840-f3dsu36p 126 18 Implications implication NNS cord-329840-f3dsu36p 126 19 of of IN cord-329840-f3dsu36p 126 20 oxidative oxidative JJ cord-329840-f3dsu36p 126 21 stress stress NN cord-329840-f3dsu36p 126 22 on on IN cord-329840-f3dsu36p 126 23 viral viral JJ cord-329840-f3dsu36p 126 24 pathogenesis pathogenesis NN cord-329840-f3dsu36p 126 25 Cell cell NN cord-329840-f3dsu36p 126 26 entry entry NN cord-329840-f3dsu36p 126 27 by by IN cord-329840-f3dsu36p 126 28 enveloped envelop VBN cord-329840-f3dsu36p 126 29 viruses virus NNS cord-329840-f3dsu36p 126 30 : : : cord-329840-f3dsu36p 126 31 redox redox JJ cord-329840-f3dsu36p 126 32 considerations consideration NNS cord-329840-f3dsu36p 126 33 for for IN cord-329840-f3dsu36p 126 34 HIV HIV NNP cord-329840-f3dsu36p 126 35 and and CC cord-329840-f3dsu36p 126 36 SARS SARS NNP cord-329840-f3dsu36p 126 37 - - HYPH cord-329840-f3dsu36p 126 38 coronavirus coronavirus NN cord-329840-f3dsu36p 126 39 Thiol Thiol NNP cord-329840-f3dsu36p 126 40 - - HYPH cord-329840-f3dsu36p 126 41 Disulfide Disulfide NNP cord-329840-f3dsu36p 126 42 Exchange Exchange NNP cord-329840-f3dsu36p 126 43 Reactions Reactions NNPS cord-329840-f3dsu36p 126 44 in in IN cord-329840-f3dsu36p 126 45 the the DT cord-329840-f3dsu36p 126 46 Mammalian Mammalian NNP cord-329840-f3dsu36p 126 47 Extracellular Extracellular NNP cord-329840-f3dsu36p 126 48 Environment Environment NNP cord-329840-f3dsu36p 126 49 Structural Structural NNP cord-329840-f3dsu36p 126 50 analysis analysis NN cord-329840-f3dsu36p 126 51 of of IN cord-329840-f3dsu36p 126 52 major major JJ cord-329840-f3dsu36p 126 53 species species NN cord-329840-f3dsu36p 126 54 barriers barrier NNS cord-329840-f3dsu36p 126 55 between between IN cord-329840-f3dsu36p 126 56 humans human NNS cord-329840-f3dsu36p 126 57 and and CC cord-329840-f3dsu36p 126 58 palm palm NN cord-329840-f3dsu36p 126 59 civets civet NNS cord-329840-f3dsu36p 126 60 for for IN cord-329840-f3dsu36p 126 61 severe severe JJ cord-329840-f3dsu36p 126 62 acute acute JJ cord-329840-f3dsu36p 126 63 respiratory respiratory JJ cord-329840-f3dsu36p 126 64 syndrome syndrome NN cord-329840-f3dsu36p 126 65 coronavirus coronavirus NN cord-329840-f3dsu36p 126 66 infections infection NNS cord-329840-f3dsu36p 126 67 Cryo Cryo NNP cord-329840-f3dsu36p 126 68 - - HYPH cord-329840-f3dsu36p 126 69 EM EM NNP cord-329840-f3dsu36p 126 70 structure structure NN cord-329840-f3dsu36p 126 71 of of IN cord-329840-f3dsu36p 126 72 the the DT cord-329840-f3dsu36p 126 73 2019-nCoV 2019-ncov CD cord-329840-f3dsu36p 126 74 spike spike NN cord-329840-f3dsu36p 126 75 in in IN cord-329840-f3dsu36p 126 76 the the DT cord-329840-f3dsu36p 126 77 prefusion prefusion NN cord-329840-f3dsu36p 126 78 conformation conformation NN cord-329840-f3dsu36p 126 79 Structural Structural NNP cord-329840-f3dsu36p 126 80 and and CC cord-329840-f3dsu36p 126 81 Functional Functional NNP cord-329840-f3dsu36p 126 82 Basis Basis NNP cord-329840-f3dsu36p 126 83 of of IN cord-329840-f3dsu36p 126 84 SARS SARS NNP cord-329840-f3dsu36p 126 85 - - HYPH cord-329840-f3dsu36p 126 86 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 126 87 Entry Entry NNP cord-329840-f3dsu36p 126 88 by by IN cord-329840-f3dsu36p 126 89 Using use VBG cord-329840-f3dsu36p 126 90 Human Human NNP cord-329840-f3dsu36p 126 91 ACE2 ACE2 NNP cord-329840-f3dsu36p 126 92 Structural structural JJ cord-329840-f3dsu36p 126 93 basis basis NN cord-329840-f3dsu36p 126 94 for for IN cord-329840-f3dsu36p 126 95 the the DT cord-329840-f3dsu36p 126 96 recognition recognition NN cord-329840-f3dsu36p 126 97 of of IN cord-329840-f3dsu36p 126 98 SARS SARS NNP cord-329840-f3dsu36p 126 99 - - HYPH cord-329840-f3dsu36p 126 100 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 126 101 by by IN cord-329840-f3dsu36p 126 102 full full JJ cord-329840-f3dsu36p 126 103 - - HYPH cord-329840-f3dsu36p 126 104 length length NN cord-329840-f3dsu36p 126 105 human human JJ cord-329840-f3dsu36p 126 106 ACE2 ACE2 NNP cord-329840-f3dsu36p 126 107 Crowder Crowder NNP cord-329840-f3dsu36p 126 108 - - HYPH cord-329840-f3dsu36p 126 109 Induced Induced NNP cord-329840-f3dsu36p 126 110 Conformational Conformational NNP cord-329840-f3dsu36p 126 111 Ensemble Ensemble NNP cord-329840-f3dsu36p 126 112 Shift Shift NNP cord-329840-f3dsu36p 126 113 in in IN cord-329840-f3dsu36p 126 114 Escherichia Escherichia NNP cord-329840-f3dsu36p 126 115 coli coli NNS cord-329840-f3dsu36p 127 1 Prolyl Prolyl NNP cord-329840-f3dsu36p 127 2 - - HYPH cord-329840-f3dsu36p 127 3 tRNA trna NN cord-329840-f3dsu36p 127 4 Synthetase Synthetase NNP cord-329840-f3dsu36p 128 1 From from IN cord-329840-f3dsu36p 128 2 structure structure NN cord-329840-f3dsu36p 128 3 to to IN cord-329840-f3dsu36p 128 4 redox redox NN cord-329840-f3dsu36p 128 5 : : : cord-329840-f3dsu36p 128 6 The the DT cord-329840-f3dsu36p 128 7 diverse diverse JJ cord-329840-f3dsu36p 128 8 functional functional JJ cord-329840-f3dsu36p 128 9 roles role NNS cord-329840-f3dsu36p 128 10 of of IN cord-329840-f3dsu36p 128 11 disulfides disulfide NNS cord-329840-f3dsu36p 128 12 and and CC cord-329840-f3dsu36p 128 13 implications implication NNS cord-329840-f3dsu36p 128 14 in in IN cord-329840-f3dsu36p 128 15 disease disease NN cord-329840-f3dsu36p 128 16 Plasma Plasma NNP cord-329840-f3dsu36p 128 17 membrane membrane NN cord-329840-f3dsu36p 128 18 glutathione glutathione NN cord-329840-f3dsu36p 128 19 transporters transporter NNS cord-329840-f3dsu36p 128 20 and and CC cord-329840-f3dsu36p 128 21 their -PRON- PRP$ cord-329840-f3dsu36p 128 22 roles role NNS cord-329840-f3dsu36p 128 23 in in IN cord-329840-f3dsu36p 128 24 cell cell NN cord-329840-f3dsu36p 128 25 physiology physiology NN cord-329840-f3dsu36p 128 26 and and CC cord-329840-f3dsu36p 128 27 pathophysiology pathophysiology NN cord-329840-f3dsu36p 128 28 ACE2-mediated ace2-mediated JJ cord-329840-f3dsu36p 128 29 reduction reduction NN cord-329840-f3dsu36p 128 30 of of IN cord-329840-f3dsu36p 128 31 oxidative oxidative JJ cord-329840-f3dsu36p 128 32 stress stress NN cord-329840-f3dsu36p 128 33 in in IN cord-329840-f3dsu36p 128 34 the the DT cord-329840-f3dsu36p 128 35 central central JJ cord-329840-f3dsu36p 128 36 nervous nervous JJ cord-329840-f3dsu36p 128 37 system system NN cord-329840-f3dsu36p 128 38 is be VBZ cord-329840-f3dsu36p 128 39 associated associate VBN cord-329840-f3dsu36p 128 40 with with IN cord-329840-f3dsu36p 128 41 improvement improvement NN cord-329840-f3dsu36p 128 42 of of IN cord-329840-f3dsu36p 128 43 autonomic autonomic JJ cord-329840-f3dsu36p 128 44 function function NN cord-329840-f3dsu36p 128 45 VMD VMD NNP cord-329840-f3dsu36p 128 46 : : : cord-329840-f3dsu36p 128 47 visual visual JJ cord-329840-f3dsu36p 128 48 molecular molecular JJ cord-329840-f3dsu36p 128 49 dynamics dynamic NNS cord-329840-f3dsu36p 128 50 CHARMM CHARMM NNP cord-329840-f3dsu36p 128 51 Additive Additive NNP cord-329840-f3dsu36p 128 52 All All NNP cord-329840-f3dsu36p 128 53 - - HYPH cord-329840-f3dsu36p 128 54 Atom Atom NNP cord-329840-f3dsu36p 128 55 Force Force NNP cord-329840-f3dsu36p 128 56 Field Field NNP cord-329840-f3dsu36p 128 57 for for IN cord-329840-f3dsu36p 128 58 Glycosidic Glycosidic NNP cord-329840-f3dsu36p 128 59 Linkages Linkages NNP cord-329840-f3dsu36p 128 60 between between IN cord-329840-f3dsu36p 128 61 Hexopyranoses Hexopyranoses NNPS cord-329840-f3dsu36p 128 62 CHARMM CHARMM NNP cord-329840-f3dsu36p 128 63 additive additive NN cord-329840-f3dsu36p 128 64 all all DT cord-329840-f3dsu36p 128 65 - - HYPH cord-329840-f3dsu36p 128 66 atom atom NN cord-329840-f3dsu36p 128 67 force force NN cord-329840-f3dsu36p 128 68 field field NN cord-329840-f3dsu36p 128 69 for for IN cord-329840-f3dsu36p 128 70 glycosidic glycosidic JJ cord-329840-f3dsu36p 128 71 linkages linkage NNS cord-329840-f3dsu36p 128 72 in in IN cord-329840-f3dsu36p 128 73 carbohydrates carbohydrate NNS cord-329840-f3dsu36p 128 74 involving involve VBG cord-329840-f3dsu36p 128 75 furanoses furanose NNS cord-329840-f3dsu36p 128 76 CHARMM CHARMM NNP cord-329840-f3dsu36p 128 77 additive additive NN cord-329840-f3dsu36p 129 1 all all DT cord-329840-f3dsu36p 129 2 - - HYPH cord-329840-f3dsu36p 129 3 atom atom NN cord-329840-f3dsu36p 129 4 force force NN cord-329840-f3dsu36p 129 5 field field NN cord-329840-f3dsu36p 129 6 for for IN cord-329840-f3dsu36p 129 7 carbohydrate carbohydrate NN cord-329840-f3dsu36p 129 8 derivatives derivative NNS cord-329840-f3dsu36p 129 9 and and CC cord-329840-f3dsu36p 129 10 its -PRON- PRP$ cord-329840-f3dsu36p 129 11 utility utility NN cord-329840-f3dsu36p 129 12 in in IN cord-329840-f3dsu36p 129 13 polysaccharide polysaccharide NN cord-329840-f3dsu36p 129 14 and and CC cord-329840-f3dsu36p 129 15 carbohydrate carbohydrate NN cord-329840-f3dsu36p 129 16 - - HYPH cord-329840-f3dsu36p 129 17 protein protein NN cord-329840-f3dsu36p 129 18 modeling modeling NN cord-329840-f3dsu36p 129 19 Optimization optimization NN cord-329840-f3dsu36p 129 20 of of IN cord-329840-f3dsu36p 129 21 the the DT cord-329840-f3dsu36p 129 22 additive additive NN cord-329840-f3dsu36p 129 23 CHARMM CHARMM NNP cord-329840-f3dsu36p 130 1 all all DT cord-329840-f3dsu36p 130 2 - - HYPH cord-329840-f3dsu36p 130 3 atom atom NN cord-329840-f3dsu36p 130 4 protein protein NN cord-329840-f3dsu36p 130 5 force force NN cord-329840-f3dsu36p 130 6 field field NN cord-329840-f3dsu36p 130 7 targeting target VBG cord-329840-f3dsu36p 130 8 improved improved JJ cord-329840-f3dsu36p 130 9 sampling sampling NN cord-329840-f3dsu36p 130 10 of of IN cord-329840-f3dsu36p 130 11 the the DT cord-329840-f3dsu36p 130 12 backbone backbone NN cord-329840-f3dsu36p 130 13 ( ( -LRB- cord-329840-f3dsu36p 130 14 2 2 LS cord-329840-f3dsu36p 130 15 ) ) -RRB- cord-329840-f3dsu36p 130 16 dihedral dihedral JJ cord-329840-f3dsu36p 130 17 angles angle NNS cord-329840-f3dsu36p 131 1 CHARMM CHARMM NNP cord-329840-f3dsu36p 131 2 Additive Additive NNP cord-329840-f3dsu36p 131 3 All All NNP cord-329840-f3dsu36p 131 4 - - HYPH cord-329840-f3dsu36p 131 5 Atom Atom NNP cord-329840-f3dsu36p 131 6 Force Force NNP cord-329840-f3dsu36p 131 7 Field Field NNP cord-329840-f3dsu36p 131 8 for for IN cord-329840-f3dsu36p 131 9 Phosphate Phosphate NNP cord-329840-f3dsu36p 131 10 and and CC cord-329840-f3dsu36p 131 11 Sulfate Sulfate NNP cord-329840-f3dsu36p 131 12 Linked link VBN cord-329840-f3dsu36p 131 13 to to IN cord-329840-f3dsu36p 131 14 Carbohydrates carbohydrate NNS cord-329840-f3dsu36p 132 1 A a DT cord-329840-f3dsu36p 132 2 smooth smooth JJ cord-329840-f3dsu36p 132 3 particle particle NN cord-329840-f3dsu36p 132 4 mesh mesh NN cord-329840-f3dsu36p 132 5 Ewald Ewald NNP cord-329840-f3dsu36p 132 6 method method NN cord-329840-f3dsu36p 132 7 Improvements improvement NNS cord-329840-f3dsu36p 132 8 to to IN cord-329840-f3dsu36p 132 9 the the DT cord-329840-f3dsu36p 132 10 APBS APBS NNP cord-329840-f3dsu36p 132 11 biomolecular biomolecular JJ cord-329840-f3dsu36p 132 12 solvation solvation NN cord-329840-f3dsu36p 132 13 software software NN cord-329840-f3dsu36p 132 14 suite suite NN cord-329840-f3dsu36p 132 15 PDB2PQR PDB2PQR NNP cord-329840-f3dsu36p 132 16 : : : cord-329840-f3dsu36p 133 1 expanding expand VBG cord-329840-f3dsu36p 133 2 and and CC cord-329840-f3dsu36p 133 3 upgrading upgrade VBG cord-329840-f3dsu36p 133 4 automated automate VBN cord-329840-f3dsu36p 133 5 preparation preparation NN cord-329840-f3dsu36p 133 6 of of IN cord-329840-f3dsu36p 133 7 biomolecular biomolecular JJ cord-329840-f3dsu36p 133 8 structures structure NNS cord-329840-f3dsu36p 133 9 for for IN cord-329840-f3dsu36p 133 10 molecular molecular JJ cord-329840-f3dsu36p 133 11 simulations simulation NNS cord-329840-f3dsu36p 134 1 Multiple multiple JJ cord-329840-f3dsu36p 134 2 pathways pathway NNS cord-329840-f3dsu36p 134 3 promote promote VBP cord-329840-f3dsu36p 134 4 dynamical dynamical JJ cord-329840-f3dsu36p 134 5 coupling coupling NN cord-329840-f3dsu36p 134 6 between between IN cord-329840-f3dsu36p 134 7 catalytic catalytic JJ cord-329840-f3dsu36p 134 8 domains domain NNS cord-329840-f3dsu36p 134 9 in in IN cord-329840-f3dsu36p 134 10 Escherichia Escherichia NNP cord-329840-f3dsu36p 134 11 coli coli NNS cord-329840-f3dsu36p 134 12 prolyl prolyl NNP cord-329840-f3dsu36p 134 13 - - HYPH cord-329840-f3dsu36p 134 14 tRNA tRNA NNP cord-329840-f3dsu36p 134 15 synthetase synthetase NNP cord-329840-f3dsu36p 134 16 Computer Computer NNP cord-329840-f3dsu36p 134 17 " " '' cord-329840-f3dsu36p 134 18 " " `` cord-329840-f3dsu36p 134 19 experiments experiment NNS cord-329840-f3dsu36p 134 20 " " '' cord-329840-f3dsu36p 134 21 on on IN cord-329840-f3dsu36p 134 22 classic classic JJ cord-329840-f3dsu36p 134 23 fluids fluid NNS cord-329840-f3dsu36p 134 24 . . . cord-329840-f3dsu36p 135 1 I. I. NNP cord-329840-f3dsu36p 135 2 Thermodynamical Thermodynamical NNP cord-329840-f3dsu36p 135 3 properties property NNS cord-329840-f3dsu36p 135 4 of of IN cord-329840-f3dsu36p 135 5 Lennard Lennard NNP cord-329840-f3dsu36p 135 6 - - HYPH cord-329840-f3dsu36p 135 7 Jones Jones NNP cord-329840-f3dsu36p 135 8 molecules molecule NNS cord-329840-f3dsu36p 135 9 Scalable scalable JJ cord-329840-f3dsu36p 135 10 molecular molecular JJ cord-329840-f3dsu36p 135 11 dynamics dynamic NNS cord-329840-f3dsu36p 135 12 with with IN cord-329840-f3dsu36p 135 13 NAMD NAMD NNP cord-329840-f3dsu36p 136 1 A a DT cord-329840-f3dsu36p 136 2 treecode treecode NN cord-329840-f3dsu36p 136 3 - - HYPH cord-329840-f3dsu36p 136 4 accelerated accelerate VBN cord-329840-f3dsu36p 136 5 boundary boundary JJ cord-329840-f3dsu36p 136 6 integral integral JJ cord-329840-f3dsu36p 136 7 Poisson Poisson NNP cord-329840-f3dsu36p 136 8 - - HYPH cord-329840-f3dsu36p 136 9 Boltzmann Boltzmann NNP cord-329840-f3dsu36p 136 10 solver solver NN cord-329840-f3dsu36p 136 11 for for IN cord-329840-f3dsu36p 136 12 electrostatics electrostatic NNS cord-329840-f3dsu36p 136 13 of of IN cord-329840-f3dsu36p 136 14 solvated solvate VBN cord-329840-f3dsu36p 136 15 biomolecules biomolecule NNS cord-329840-f3dsu36p 136 16 Structure Structure NNP cord-329840-f3dsu36p 136 17 of of IN cord-329840-f3dsu36p 136 18 the the DT cord-329840-f3dsu36p 136 19 SARS SARS NNP cord-329840-f3dsu36p 136 20 - - HYPH cord-329840-f3dsu36p 136 21 CoV-2 CoV-2 NNP cord-329840-f3dsu36p 136 22 spike spike NN cord-329840-f3dsu36p 136 23 receptor receptor NN cord-329840-f3dsu36p 136 24 - - HYPH cord-329840-f3dsu36p 136 25 binding bind VBG cord-329840-f3dsu36p 136 26 domain domain NN cord-329840-f3dsu36p 136 27 bound bind VBN cord-329840-f3dsu36p 136 28 to to IN cord-329840-f3dsu36p 136 29 the the DT cord-329840-f3dsu36p 136 30 ACE2 ACE2 NNP cord-329840-f3dsu36p 136 31 receptor receptor NN cord-329840-f3dsu36p 137 1 The the DT cord-329840-f3dsu36p 137 2 EMBL EMBL NNP cord-329840-f3dsu36p 137 3 - - HYPH cord-329840-f3dsu36p 137 4 EBI ebi NN cord-329840-f3dsu36p 137 5 search search NN cord-329840-f3dsu36p 137 6 and and CC cord-329840-f3dsu36p 137 7 sequence sequence NN cord-329840-f3dsu36p 137 8 analysis analysis NN cord-329840-f3dsu36p 137 9 tools tool NNS cord-329840-f3dsu36p 137 10 APIs api NNS cord-329840-f3dsu36p 137 11 in in IN cord-329840-f3dsu36p 137 12 2019 2019 CD cord-329840-f3dsu36p 138 1 We -PRON- PRP cord-329840-f3dsu36p 138 2 acknowledge acknowledge VBP cord-329840-f3dsu36p 138 3 computational computational JJ cord-329840-f3dsu36p 138 4 support support NN cord-329840-f3dsu36p 138 5 from from IN cord-329840-f3dsu36p 138 6 the the DT cord-329840-f3dsu36p 138 7 Blugold Blugold NNP cord-329840-f3dsu36p 138 8 Super Super NNP cord-329840-f3dsu36p 138 9 Computing Computing NNP cord-329840-f3dsu36p 138 10 Cluster Cluster NNP cord-329840-f3dsu36p 138 11 ( ( -LRB- cord-329840-f3dsu36p 138 12 BGSC BGSC NNP cord-329840-f3dsu36p 138 13 ) ) -RRB- cord-329840-f3dsu36p 138 14 of of IN cord-329840-f3dsu36p 138 15 University University NNP cord-329840-f3dsu36p 138 16 of of IN cord-329840-f3dsu36p 138 17 Wisconsin Wisconsin NNP cord-329840-f3dsu36p 138 18 - - HYPH cord-329840-f3dsu36p 138 19 Eau Eau NNP cord-329840-f3dsu36p 138 20 Claire Claire NNP cord-329840-f3dsu36p 138 21 . . . cord-329840-f3dsu36p 138 22 _SP cord-329840-f3dsu36p 139 1 Figure figure NN cord-329840-f3dsu36p 139 2 . . . cord-329840-f3dsu36p 140 1 2 2 LS cord-329840-f3dsu36p 140 2 . . . cord-329840-f3dsu36p 141 1 Structures structure NNS cord-329840-f3dsu36p 141 2 of of IN cord-329840-f3dsu36p 141 3 protein protein NN cord-329840-f3dsu36p 141 4 complexes complex NNS cord-329840-f3dsu36p 141 5 of of IN cord-329840-f3dsu36p 141 6 a a DT cord-329840-f3dsu36p 141 7 ) ) -RRB- cord-329840-f3dsu36p 141 8 SARS SARS NNP cord-329840-f3dsu36p 141 9 - - HYPH cord-329840-f3dsu36p 141 10 CoV⋅⋅⋅ACE2 CoV⋅⋅⋅ACE2 NNP cord-329840-f3dsu36p 141 11 and and CC cord-329840-f3dsu36p 141 12 b b LS cord-329840-f3dsu36p 141 13 ) ) -RRB- cord-329840-f3dsu36p 141 14 SARS SARS NNP cord-329840-f3dsu36p 141 15 - - HYPH cord-329840-f3dsu36p 141 16 CoV-2⋅⋅⋅ACE2 CoV-2⋅⋅⋅ACE2 NNP cord-329840-f3dsu36p 141 17 . . . cord-329840-f3dsu36p 142 1 All all PDT cord-329840-f3dsu36p 142 2 the the DT cord-329840-f3dsu36p 142 3 disulfide disulfide JJ cord-329840-f3dsu36p 142 4 bridges bridge NNS cord-329840-f3dsu36p 142 5 between between IN cord-329840-f3dsu36p 142 6 cysteine cysteine NN cord-329840-f3dsu36p 142 7 residues residue NNS cord-329840-f3dsu36p 142 8 are be VBP cord-329840-f3dsu36p 142 9 shown show VBN cord-329840-f3dsu36p 142 10 in in IN cord-329840-f3dsu36p 142 11 green green JJ cord-329840-f3dsu36p 142 12 vdW vdw JJ cord-329840-f3dsu36p 142 13 spheres sphere NNS cord-329840-f3dsu36p 142 14 and and CC cord-329840-f3dsu36p 142 15 thiol thiol NN cord-329840-f3dsu36p 142 16 groups group NNS cord-329840-f3dsu36p 142 17 in in IN cord-329840-f3dsu36p 142 18 cyan cyan JJ cord-329840-f3dsu36p 142 19 licorice licorice NNS cord-329840-f3dsu36p 142 20 . . . cord-329840-f3dsu36p 142 21 _SP