Carregant...
Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents
The representation of chlorine, bromine, and iodine in aryl halides has been modified in the OPLS-AA and OPLS/CM1A force fields in order to incorporate halogen bonding. The enhanced force fields, OPLS-AAx and OPLS/CM1Ax, have been tested in calculations on gas-phase complexes of halobenzenes with Le...
Guardat en:
| Autors principals: | , |
|---|---|
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2012
|
| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3544186/ https://ncbi.nlm.nih.gov/pubmed/23329896 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct300180w |
| Etiquetes: |
Afegir etiqueta
Sense etiquetes, Sigues el primer a etiquetar aquest registre!
|