id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-322562-3gvsn9vf	Hatada, Ryo	Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease − Inhibitor N3 Complex (PDB ID: 6LU7)	2020-06-15		.txt	text/plain	4813	295	55	Here, we report a fragment molecular orbital (FMO) based interaction analysis on a complex between the SARS-CoV-2 main protease (Mpro) and its peptide-like inhibitor N3 (PDB ID: 6LU7). As illustrated in a recent book of in silico drug design, 8 the fragment molecular orbital (FMO) method 9−12 provides an efficient tool for performing ab initio quantum-chemical calculations for biomolecular systems and accurately analyzing their intermolecular interactions in terms of the interfragment interaction energies (IFIEs). Table 1 compiles the results of IFIE and decomposed contributions (PIEDA) interacting with Fragment 1 of the ligand, where the listing threshold is set as 2.0 kcal/mol The distance between the main chain >CO of Thr190 and the N−H part of Fragment 1 is as close as 1.99 Å as illustrated in Figure 6 , suggesting that they are forming a typical hydrogen bond.	./cache/cord-322562-3gvsn9vf.txt	./txt/cord-322562-3gvsn9vf.txt