Title : Enhancement of hydrophobic interactions and hydrogen bond strength by cooperativity: synthesis, modeling, and molecular dynamics simulations of a congeneric series of thrombin inhibitors.

Pub. Date : 2010 Mar 11

PMID : 20148533






1 Functional Relationships(s)
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1 Herein we present data obtained from two separate series of thrombin inhibitors containing hydrophobic side chains of increasing size that bind in the S3 pocket and with, or without, an adjacent amine that engages in a hydrogen bond with Gly 216. Glycine coagulation factor II, thrombin Homo sapiens