Flexible Refinement of Protein-Ligand Docking on Manifolds

Our work is motivated by energy minimization of biological macromolecules, an essential step in computational docking. By allowing some ligand flexibility, we generalize a recently introduced novel representation of rigid body minimization as an optimization on the [Formula: see text] manifold, rath...

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Библиографические подробности
Главные авторы: Mirzaei, Hanieh, Villar, Elizabeth, Mottarella, Scott, Beglov, Dmitri, Paschalidis, Ioannis Ch., Vajda, Sandor, Kozakov, Dima, Vakili, Pirooz
Формат: Artigo
Язык:Inglês
Опубликовано: 2013
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Article
Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC4019453/
https://ncbi.nlm.nih.gov/pubmed/24830567
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1109/CDC.2013.6760077
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