Загрузка...
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...
Сохранить в:
| Главные авторы: | , |
|---|---|
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
2010
|
| Предметы: | |
| Online-ссылка: | 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 |
| Метки: |
Добавить метку
Нет меток, Требуется 1-ая метка записи!
|