Loading...
How wet should be the reaction coordinate for ligand unbinding?
We use a recently proposed method called Spectral Gap Optimization of Order Parameters (SGOOP) [P. Tiwary and B. J. Berne, Proc. Natl. Acad. Sci. U. S. A. 113, 2839 (2016)], to determine an optimal 1-dimensional reaction coordinate (RC) for the unbinding of a bucky-ball from a pocket in explicit wat...
Na minha lista:
| Udgivet i: | J Chem Phys |
|---|---|
| Main Authors: | , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
AIP Publishing LLC
2016
|
| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4975749/ https://ncbi.nlm.nih.gov/pubmed/27497545 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4959969 |
| Tags: |
Tilføj Tag
Ingen Tags, Vær først til at tagge denne postø!
|