Multiple pH regime molecular dynamics simulation for pK calculations.
Ionisation equilibria in proteins are influenced by conformational flexibility, which can in principle be accounted for by molecular dynamics simulation. One problem in this method is the bias arising from the fixed protonation state during the simulation. Its effect is mostly exhibited when the ion...
Enregistré dans:
| Auteurs principaux: | , |
|---|---|
| Format: | article |
| Langue: | EN |
| Publié: |
Public Library of Science (PLoS)
2011
|
| Sujets: | |
| Accès en ligne: | https://doaj.org/article/1e773806b6c04856ae9d4c05aae87b5d |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
Soyez le premier à ajouter un commentaire!