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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Shranjeno v:
Bibliografske podrobnosti
izdano v:BMC Bioinformatics
Main Authors: Wang, Hongrui, Liu, Hongwei, Cai, Leixin, Wang, Caixia, Lv, Qiang
Format: Artigo
Jezik:Inglês
Izdano: BioMed Central 2017
Teme:
Research Article
Online dostop: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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