Binding Energy Distribution Analysis Method (BEDAM): Hamiltonian replica exchange with torsional flattening for binding mode prediction and binding free energy estimation

Molecular dynamics modeling of complex biological systems is limited by finite simulation time. The simulations are often trapped close to local energy minima separated by high energy barriers. Here, we introduce Hamiltonian replica exchange (H-REMD) with torsional flattening in the Binding Energy D...

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Publicado en:J Chem Theory Comput
Autores principales: Mentes, Ahmet, Deng, Nan-Jie, Vijayan, R. S. K., Xia, Junchao, Gallicchio, Emilio, Levy, Ronald M.
Formato: Artigo
Lenguaje:Inglês
Publicado: 2016
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Article
Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC4862910/
https://ncbi.nlm.nih.gov/pubmed/27070865
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b00134
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