id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-302146-51hof7it	Cross, Thomas J.	Sequence characterization and molecular modeling of clinically relevant variants of the SARS-CoV-2 main protease	2020-05-15		.txt	text/plain	3668	196	50	Here we report sequence analysis, structure predictions, and molecular modeling for seventy-nine Mpro variants, constituting all clinically observed mutations in this protein as of April 29, 2020. Modeling and protein structure network analysis suggest differences in cohesion and active site flexibility, revealing patterns in viral evolution that have relevance for drug discovery. Molecular modeling is an important tool for guiding inhibitor discovery, making it possible to evaluate large numbers of candidate drugs in silico to select experimental targets; however, standard approaches screen against only one version of the protein, typically the reference or wild-type (WT) sequence. Here we characterize all 79 known variants of M pro as of 29 April, 2020, and analyze trends in amino acid substitutions and the resulting structural changes using network analysis and molecular modeling. Analysis of active site networks (ASN) from M pro variants suggests differences in active site flexibility and cohesion that may serve to guide the design of robust, mutation-resistant inhibitors.	./cache/cord-302146-51hof7it.txt	./txt/cord-302146-51hof7it.txt