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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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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2014
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4095908/ https://ncbi.nlm.nih.gov/pubmed/25061443 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500175m |
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