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Constant pH replica exchange molecular dynamics in biomolecules using a discrete protonation model
A constant pH replica exchange molecular dynamics (REMD) method is proposed and implemented to improve coupled protonation and conformational state sampling. By mixing conformational sampling at constant pH (with discrete protonation states) with a temperature ladder, this method avoids conformation...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2877402/ https://ncbi.nlm.nih.gov/pubmed/20514364 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct900676b |
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