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A replica exchange umbrella sampling (REUS) approach to predict host–guest binding free energies in SAMPL8 challenge
In this study, we report binding free energy calculations of various drugs-of-abuse to Cucurbit-[8]-uril as part of the SAMPL8 blind challenge. Force-field parameters were obtained from force-matching with different quantum mechanical levels of theory. The Replica Exchange Umbrella Sampling (REUS) a...
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| Publicado no: | J Comput Aided Mol Des |
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| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer International Publishing
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8131287/ https://ncbi.nlm.nih.gov/pubmed/33939083 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-021-00385-7 |
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