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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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| Glavni autori: | , , , |
|---|---|
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
American
Chemical Society
2014
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| Online pristup: | 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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