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Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics
An extension of the constant pH method originally implemented by Mongan et al. (J. Comput. Chem.2004, 25, 2038−2048) is proposed in this study. This adapted version of the method couples the constant pH methodology with the enhanced sampling technique of accelerated molecular dynamics, in an attempt...
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| Autors principals: | , , |
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| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
American Chemical Society
2010
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| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2817915/ https://ncbi.nlm.nih.gov/pubmed/20148176 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct9005294 |
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