id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-328246-boxsf2sz	Hadi-Alijanvand, Hamid	Studying the Effects of ACE2 Mutations on the Stability, Dynamics, and Dissociation Process of SARS-CoV-2 S1/hACE2 Complexes	2020-07-27		.txt	text/plain	10124	563	55	48 In the current study, the input structures for PISA to predict the dissociation free energy of the complex are FoldX-generated mutant 3D structures of ACE2 in association with the RBD of the S1 protein. Free energy of ACE2 binding to RBD of SARS-CoV-2 spike protein 1 is also estimated in the current work by using MM-GBSA approach for mutations in ACE2 that are reported for Iranian ethnic groups by NAMD 2.13. In the current study, we predict the effect of 240 widespread missense mutations in the ACE2 gene reported for different human populations and especially eight ones specific for Iranian ethnic populations on the binding affinity between ACE2 and S1 RBD of SARS-CoV-2 with different computational approaches from bioinformatic methods to a thermodynamic integration procedure. We report the predicted affinities of 240 mutated versions of ACE2 to S1 of SARS-CoV-2 using the mentioned fast structure-based computational methods in Figure 1 .	./cache/cord-328246-boxsf2sz.txt	./txt/cord-328246-boxsf2sz.txt