id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-288862-upcsvjuo	Wang, Junmei	Fast Identification of Possible Drug Treatment of Coronavirus Disease-19 (COVID-19) through Computational Drug Repurposing Study	2020-04-21		.txt	text/plain	4369	269	54	Taking advantage of a recently released crystal structure of SARS-CoV-2 main protease in complex with a covalently bonded inhibitor, N3 (Liu et al., 10.2210/pdb6LU7/pdb), I conducted virtual docking screening of approved drugs and drug candidates in clinical trials. For the top docking hits, I then performed molecular dynamics simulations followed by binding free energy calculations using an end point method called MM-PBSA-WSAS (molecular mechanics/Poisson–Boltzmann surface area/weighted solvent-accessible surface area; Wang, Chem. Flexible docking and MM-PBSA-weighted solvent-accessible surface area (WSAS) were applied as the first and second filters, respectively, to improve the efficiency and accuracy of HVS in inhibitor identification for SARS-CoV-2 main protease. MD simulations were first performed for a docking hit for two purposes: (1) studying the relative stability of the ligand residing in the binding pocket; (2) sampling a set of conformations for MM-PBSA-WSAS binding free energy calculations and MM-GBSA residue−ligand binding free energy decomposition analysis.	./cache/cord-288862-upcsvjuo.txt	./txt/cord-288862-upcsvjuo.txt