Caricamento...
A Python tool to set up relative free energy calculations in GROMACS
Free energy calculations based on molecular dynamics (MD) simulations have seen a tremendous growth in the last decade. However, it is still difficult and tedious to set them up in an automated manner, as the majority of the present-day MD simulation packages lack that functionality. Relative free e...
Salvato in:
| Pubblicato in: | J Comput Aided Mol Des |
|---|---|
| Autori principali: | , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2015
|
| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4749424/ https://ncbi.nlm.nih.gov/pubmed/26487189 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-015-9873-0 |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne! !
|