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Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo

[Image: see text] The ability of grand canonical Monte Carlo (GCMC) to create and annihilate molecules in a given region greatly aids the identification of water sites and water binding free energies in protein cavities. However, acceptance rates without the application of biased moves can be low, r...

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Detalles Bibliográficos
Autores principales:	Ross, Gregory A., Bruce Macdonald, Hannah E., Cave-Ayland, Christopher, Cabedo Martinez, Ana I., Essex, Jonathan W.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2017
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5729546/ https://www.ncbi.nlm.nih.gov/pubmed/29091438 http://dx.doi.org/10.1021/acs.jctc.7b00738

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