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How To Deal with Multiple Binding Poses in Alchemical Relative Protein–Ligand Binding Free Energy Calculations

[Image: see text] Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relat...

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Detalles Bibliográficos
Autores principales:	Kaus, Joseph W., Harder, Edward, Lin, Teng, Abel, Robert, McCammon, J. Andrew, Wang, Lingle
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2015
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4462751/ https://www.ncbi.nlm.nih.gov/pubmed/26085821 http://dx.doi.org/10.1021/acs.jctc.5b00214

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