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Using the multi-objective optimization replica exchange Monte Carlo enhanced sampling method for protein–small molecule docking
BACKGROUND: In this study, we extended the replica exchange Monte Carlo (REMC) sampling method to protein–small molecule docking conformational prediction using RosettaLigand. In contrast to the traditional Monte Carlo (MC) and REMC sampling methods, these methods use multi-objective optimization Pa...
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| Publicado no: | BMC Bioinformatics |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
BioMed Central
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5504647/ https://ncbi.nlm.nih.gov/pubmed/28693470 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s12859-017-1733-6 |
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