Massive-Scale Binding Free Energy Simulations of HIV Integrase Complexes Using Asynchronous Replica Exchange Framework Implemented on the IBM WCG Distributed Network

To perform massive-scale replica exchange molecular dynamics (REMD) simulations for calculating binding free energies of protein-ligand complexes, we implemented the asynchronous replica exchange (AsyncRE) framework of the binding energy distribution analysis method (BEDAM) in implicit solvent on th...

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Vydáno v:J Chem Inf Model
Hlavní autoři: Xia, Junchao, Flynn, William, Gallicchio, Emilio, Uplinger, Keith, Armstrong, Jonathan D., Forli, Stefano, Olson, Arthur J., Levy, Ronald M.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2019
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Article
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC6496938/
https://ncbi.nlm.nih.gov/pubmed/30758197
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.8b00817
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