id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-304480-azosg1tt	Hu, Donghua	Studies on the interactions of Ti-containing polyoxometalates (POMs) with SARS-CoV 3CL(pro) by molecular modeling	2006-09-05		.txt	text/plain	2363	162	62	The ligand-receptor interaction of POMs/3CL pro generally causes energy decreasing and conformation changing; accordingly these changes should influence the enzyme catalytic activity of the SARS-CoV 3CL pro . What is more, during the course of POMs/SARS-CoV 3CL pro complex formation, the atom charge loading properties and the electrostatic characteristic are very vital elements that keep the enzyme-inhibitor interaction. The investigation results show that: (1) POMs interact with the 3CL pro receptor in enzyme active site region, with several polarized residues including the enzyme catalyst residues of His41/Cys145; (2) The total binding energies of the five POM/SARS-CoV 3CL pro complexes lead to the following order of complex stability: 1,2-PTi 2 /3CL pro > 1,4-PTi 2 /3CL pro > 1,5-PTi 2 /3CL pro > 1,6-PTi 2 /3CL pro > 1,11-PTi 2 /3CL pro . (3) Electrostatic energy and hydrogen bond interaction contribute much to the enzyme-inhibitor complex formation between POMs and SARS-CoV 3CL pro .	./cache/cord-304480-azosg1tt.txt	./txt/cord-304480-azosg1tt.txt