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Enhanced Ligand Sampling for Relative Protein–Ligand Binding Free Energy Calculations

[Image: see text] Free energy calculations are used to study how strongly potential drug molecules interact with their target receptors. The accuracy of these calculations depends on the accuracy of the molecular dynamics (MD) force field as well as proper sampling of the major conformations of each...

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Detalles Bibliográficos
Autores principales:	Kaus, Joseph W., McCammon, J. Andrew
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2015
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4442669/ https://www.ncbi.nlm.nih.gov/pubmed/25906170 http://dx.doi.org/10.1021/acs.jpcb.5b02348

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