Loading...
Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models
We present the estimation of solvation free energies of small solutes in water, n-octanol and hexane using molecular dynamics simulations with two MARTINI models at different resolutions, viz. the coarse-grained (CG) and the hybrid all-atom/coarse-grained (AA/CG) models. From these estimates, we als...
Na minha lista:
| Udgivet i: | J Comput Aided Mol Des |
|---|---|
| Hovedforfatter: | |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
Springer International Publishing
2017
|
| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5649594/ https://ncbi.nlm.nih.gov/pubmed/28875361 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-017-0059-9 |
| Tags: |
Tilføj Tag
Ingen Tags, Vær først til at tagge denne postø!
|