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Spatial Decomposition of Translational Water–Water Correlation Entropy in Binding Pockets

[Image: see text] A number of computational tools available today compute the thermodynamic properties of water at surfaces and in binding pockets by using inhomogeneous solvation theory (IST) to analyze explicit-solvent simulations. Such methods enable qualitative spatial mappings of both energy an...

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Detalles Bibliográficos
Autores principales:	Nguyen, Crystal N., Kurtzman, Tom, Gilson, Michael K.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2015
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4819442/ https://www.ncbi.nlm.nih.gov/pubmed/26636620 http://dx.doi.org/10.1021/acs.jctc.5b00939

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