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Introducing Titratable Water to All-Atom Molecular Dynamics at Constant pH
Recent development of titratable coions has paved the way for realizing all-atom molecular dynamics at constant pH. To further improve physical realism, here we describe a technique in which proton titration of the solute is directly coupled to the interconversion between water and hydroxide or hydr...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
The Biophysical Society
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3752133/ https://ncbi.nlm.nih.gov/pubmed/23972860 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2013.06.036 |
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