Wordt geladen...
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...
Bewaard in:
| Gepubliceerd in: | J Comput Aided Mol Des |
|---|---|
| Hoofdauteur: | |
| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
Springer International Publishing
2017
|
| Onderwerpen: | |
| Online toegang: | 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: |
Voeg label toe
Geen labels, Wees de eerste die dit record labelt!
|