New Coarse Variables for the Accurate Determination of Standard Binding Free Energies.

Abstract

To improve sampling of the configurational entropy change upon protein-ligand binding, we have introduced a new set of coarse variables describing the relative orientation and position of the ligand via a global macromolecular orientational procedure, onto which geometrical restraints are applied. Evaluating the potential of mean force for the different… (More)
DOI: 10.1021/acs.jctc.7b00791

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