Loading...
Conformational populations of ligand-sized molecules by replica exchange molecular dynamics and temperature reweighting
The use of the replica exchange (RE) molecular dynamics (MD) method for the efficient estimation of conformational populations of ligand-sized molecules in solution is investigated. We compare the computational efficiency of the traditional constant temperature MD technique to that of the parallel R...
Na minha lista:
| Main Authors: | , , |
|---|---|
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2010
|
| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2848294/ https://ncbi.nlm.nih.gov/pubmed/19882731 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21419 |
| Tags: |
Tilføj Tag
Ingen Tags, Vær først til at tagge denne postø!
|