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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...
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| Principais autores: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2012
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| Assuntos: | |
| Acesso em linha: | 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 |
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