Computing Relative Free Energies of Solvation using Single Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange.

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Published in J Chem Theory Comput on November 09, 2010

Authors

Ilja V Khavrutskii1, Anders Wallqvist

Author Affiliations

1: Biotechnology HPC Software Applications Institute, Telemedicine and Advanced Technology Research Center, US Army Medical Research and Materiel Command, Fort Detrick, MD 21702.

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