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Optimized CGenFF force-field parameters for acylphosphate and N-phosphonosulfonimidoyl functional groups
We report an optimized set of CGenFF parameters that can be used to model small molecules containing acylphosphate and N-phosphonosulfonimidoyl functional groups in combination with the CHARMM force field. Standard CGenFF procedures were followed to obtain bonded interaction parameters, which were v...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3904551/ https://ncbi.nlm.nih.gov/pubmed/24085536 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-013-1990-x |
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