Cargando...
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...
Gardado en:
| Publicado en: | J Chem Theory Comput |
|---|---|
| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
American
Chemical Society
2015
|
| Acceso en liña: | 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 |
| Tags: |
Engadir etiqueta
Sen Etiquetas, Sexa o primeiro en etiquetar este rexistro!
|