New Coarse Variables for the Accurate Determination of Standard Binding Free Energies.
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DOI: 10.1021/acs.jctc.7b00791
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,… read more here.
Keywords: new coarse; standard binding; variables accurate; accurate determination ... See more keywords