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Prediction of CB[8] host-guest binding free energies in SAMPL6 using the double-decoupling method

Kyungreem Han1, Phillip S Hudson2, Michael R Jones2

  • 1Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD, 20892, USA. kyungreem.han@nih.gov.

Journal of Computer-Aided Molecular Design
|August 8, 2018
PubMed
Abstract

Keywords:
Bennett acceptance ratioBinding free energyDouble-decouplingHamiltonian replica exchangeUmbrella samplingWeighted histogram analysis

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