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

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-t...

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Detalhes bibliográficos
Main Authors: Khoruzhii, Oleg, Donchev, Alexander G., Galkin, Nikolay, Illarionov, Alexei, Olevanov, Mikhail, Ozrin, Vladimir, Queen, Cary, Tarasov, Vladimir
Formato: Artigo
Idioma:Inglês
Publicado em: National Academy of Sciences 2008
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2492491/
https://ncbi.nlm.nih.gov/pubmed/18653760
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0803847105
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