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pH-Replica Exchange Molecular Dynamics In Proteins Using A Discrete Protonation Method
Protonation equilibria in biological molecules modulates structure, dynamics and function. A pH-Replica Exchange Molecular Dynamics (pH-REMD) method is described here to improve the coupling between conformational and protonation sampling. Under a Hamiltonian replica exchange setup, conformations ar...
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| Autors principals: | , , |
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| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2012
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3839795/ https://ncbi.nlm.nih.gov/pubmed/22694266 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp303385x |
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