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Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors

[Image: see text] The use of molecular simulation to estimate the strength of macromolecular binding free energies is becoming increasingly widespread, with goals ranging from lead optimization and enrichment in drug discovery to personalizing or stratifying treatment regimes. In order to realize th...

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Detalhes bibliográficos
Main Authors: Wright, David W., Hall, Benjamin A., Kenway, Owain A., Jha, Shantenu, Coveney, Peter V.
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2014
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3966525/
https://ncbi.nlm.nih.gov/pubmed/24683369
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct4007037
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