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Binding free energies of host-guest systems by nonequilibrium alchemical simulations with constrained dynamics: Theoretical framework
Giovannelli, Edoardo, Procacci, Piero, Cardini, Gianni, Pagliai, Marco, Volkov, Victor, Chelli, RiccardoLanguage:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.7b00594
Date:
October, 2017
File:
PDF, 1.08 MB
english, 2017