Ontology highlight
ABSTRACT:
SUBMITTER: Khoruzhii O
PROVIDER: S-EPMC2492491 | biostudies-literature | 2008 Jul
REPOSITORIES: biostudies-literature
Proceedings of the National Academy of Sciences of the United States of America 20080724 30
An explicitly polarizable force field based exclusively on quantum data is applied to calculations of relative binding affinities of ligands to proteins. Five ligands, differing by replacement of an atom or functional group, in complexes with three serine proteases-trypsin, thrombin, and urokinase-type plasminogen activator-with available experimental binding data are used as test systems. A special protocol of thermodynamic integration was developed and used to provide sufficiently low levels o ...[more]