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Prediction of octanol-water partition coefficients for the SAMPL6-log P molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields
All-atom molecular dynamics simulations with stratified alchemical free energy calculations were used to predict the octanol-water partition coefficient log P(ow) of eleven small molecules as part of the SAMPL6 log P blind prediction challenge using four different force field parametrizations: stand...
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| Publicado no: | J Comput Aided Mol Des |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7667952/ https://ncbi.nlm.nih.gov/pubmed/31960254 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-019-00267-z |
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