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

Junchao Xia, William F. Flynn, Emilio Gallicchio, Keith Uplinger, Jonathan D. Armstrong, Stefano Forli, Arthur J. Olson, Ronald M. Levy. Massive-Scale Binding Free Energy Simulations of HIV Integrase Complexes Using Asynchronous Replica Exchange Framework Implemented on the IBM WCG Distributed Network. Journal of Chemical Information and Computer Sciences, 59(4):1382-1397, 2019. [doi]

Authors

Junchao Xia

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William F. Flynn

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Emilio Gallicchio

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Keith Uplinger

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Jonathan D. Armstrong

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Stefano Forli

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Arthur J. Olson

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Ronald M. Levy

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