Загрузка...
Enhancing Paradynamics for QM/MM Sampling of Enzymatic Reactions
Despite the enormous increase in computer power, it is still extremely challenging to obtain computationally converging sampling of ab initio QM/MM (QM(ai)/MM) free energy surfaces in condensed phases. The sampling problem can be significantly reduced by the use of the reference potential paradynami...
Сохранить в:
| Опубликовано в: : | J Phys Chem B |
|---|---|
| Главные авторы: | , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
2016
|
| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5380004/ https://ncbi.nlm.nih.gov/pubmed/26866994 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.5b11966 |
| Метки: |
Добавить метку
Нет меток, Требуется 1-ая метка записи!
|