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Rigid Body Energy Minimization on Manifolds for Molecular Docking

Virtually all docking methods include some local continuous minimization of an energy/scoring function in order to remove steric clashes and obtain more reliable energy values. In this paper, we describe an efficient rigid-body optimization algorithm that, compared to the most widely used algorithms...

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Bibliografiske detaljer
Main Authors: Mirzaei, Hanieh, Beglov, Dmitri, Paschalidis, Ioannis Ch., Vajda, Sandor, Vakili, Pirooz, Kozakov, Dima
Format: Artigo
Sprog:Inglês
Udgivet: 2012
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3561712/
https://ncbi.nlm.nih.gov/pubmed/23382659
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct300272j
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