Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo

Accurately predicting protein-ligand binding affinities and binding modes is a major goal in computational chemistry, but even the prediction of ligand binding modes in proteins poses major challenges. Here, we focus on solving the binding mode prediction problem for rigid fragments. That is, we foc...

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Publicado en:J Phys Chem B
Main Authors: Gill, Samuel C., Lim, Nathan M., Grinaway, Patrick B., Rustenburg, Ariën S., Fass, Josh, Ross, Gregory A., Chodera, John D., Mobley, David L.
Formato: Artigo
Idioma:Inglês
Publicado: 2018
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Article
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC5980761/
https://ncbi.nlm.nih.gov/pubmed/29486559
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.7b11820
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