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Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics

pH is an important parameter in condensed-phase systems, because it determines the protonation state of titratable groups and thus influences the structure, dynamics, and function of molecules in solution. In most force field simulation protocols, however, the protonation state of a system (rather t...

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Detalles Bibliográficos
Autores principales:	Donnini, Serena, Tegeler, Florian, Groenhof, Gerrit, Grubmüller, Helmut
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2011
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3114466/ https://www.ncbi.nlm.nih.gov/pubmed/21687785 http://dx.doi.org/10.1021/ct200061r

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