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Binding Modes and Metabolism of Caffeine

[Image: see text] A correct estimate of ligand binding modes and a ratio of their occupancies is crucial for calculations of binding free energies. The newly developed method BLUES combines molecular dynamics with nonequilibrium candidate Monte Carlo. Nonequilibrium candidate Monte Carlo generates a...

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Detalles Bibliográficos
Autores principales:	Jandova, Zuzana, Gill, Samuel C., Lim, Nathan M., Mobley, David L., Oostenbrink, Chris
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2019
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6635882/ https://www.ncbi.nlm.nih.gov/pubmed/31132250 http://dx.doi.org/10.1021/acs.chemrestox.9b00030

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