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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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Bibliografische gegevens
Gepubliceerd in:J Chem Theory Comput
Hoofdauteurs: Mentes, Ahmet, Deng, Nan-Jie, Vijayan, R. S. K., Xia, Junchao, Gallicchio, Emilio, Levy, Ronald M.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: 2016
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Online toegang: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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