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Article

Application of a polarizable force field to calculations of relative protein-ligand binding affinities.

Proceedings of the National Academy of Sciences of the United States of America - 29 Jul 2008

Khoruzhii Oleg, Donchev Alexander G, Galkin Nikolay, Illarionov Alexei, Olevanov Mikhail, Ozrin Vladimir, Queen Cary, Tarasov Vladimir

Abstract excerpt

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...

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Identifiers

PMID: 18653760
DOI: 10.1073/pnas.0803847105
PMCID: PMC2492491

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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