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Constant-pH Hybrid Nonequilibrium Molecular Dynamics–Monte Carlo Simulation Method

[Image: see text] A computational method is developed to carry out explicit solvent simulations of complex molecular systems under conditions of constant pH. In constant-pH simulations, preidentified ionizable sites are allowed to spontaneously protonate and deprotonate as a function of time in resp...

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Detalles Bibliográficos
Autores principales:	Chen, Yunjie, Roux, Benoît
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2015
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4535364/ https://www.ncbi.nlm.nih.gov/pubmed/26300709 http://dx.doi.org/10.1021/acs.jctc.5b00261

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