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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Detalles Bibliográficos
Autores principales: Wang, Hongrui, Liu, Hongwei, Cai, Leixin, Wang, Caixia, Lv, Qiang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2017
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5504647/
https://www.ncbi.nlm.nih.gov/pubmed/28693470
http://dx.doi.org/10.1186/s12859-017-1733-6

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