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Constant-pH Hybrid Nonequilibrium Molecular Dynamics–Monte Carlo Simulation Method
[Image: see text] A computational method is developed to carry out explicit solvent simulations of complex molecular systems under conditions of constant pH. In constant-pH simulations, preidentified ionizable sites are allowed to spontaneously protonate and deprotonate as a function of time in resp...
Guardat en:
| Publicat a: | J Chem Theory Comput |
|---|---|
| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
American
Chemical Society
2015
|
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4535364/ https://ncbi.nlm.nih.gov/pubmed/26300709 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00261 |
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