Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST

Abstract

The expulsion of water from surfaces upon molecular recognition and nonspecific association makes a major contribution to the free energy changes of these processes. In order to facilitate the characterization of water structure and thermodynamics on surfaces, we have incorporated Grid Inhomogeneous Solvation Theory (GIST) into the CPPTRAJ toolset of… (More)
DOI: 10.1002/jcc.24417

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