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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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Detalles Bibliográficos
Autores principales:	Wright, David W., Hall, Benjamin A., Kenway, Owain A., Jha, Shantenu, Coveney, Peter V.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2014
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3966525/ https://www.ncbi.nlm.nih.gov/pubmed/24683369 http://dx.doi.org/10.1021/ct4007037

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