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Constant pH Molecular Dynamics in Explicit Solvent with Enveloping Distribution Sampling and Hamiltonian Exchange

[Image: see text] We present a new computational approach for constant pH simulations in explicit solvent based on the combination of the enveloping distribution sampling (EDS) and Hamiltonian replica exchange (HREX) methods. Unlike constant pH methods based on variable and continuous charge models,...

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Detalles Bibliográficos
Autores principales:	Lee, Juyong, Miller, Benjamin T., Damjanović, Ana, Brooks, Bernard R.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2014
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4095908/ https://www.ncbi.nlm.nih.gov/pubmed/25061443 http://dx.doi.org/10.1021/ct500175m

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