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Comment on the validation of continuum electrostatics models

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M. Scarsi; A. Caflisch

Journal: J. Comput. Chem.
Year: 1999
Volume: 20
Issue: 14
Pages: 1533–1536
DOI: 10.1002/(SICI)1096-987X(19991115)20:14<1533::AID-JCC6>3.0.CO;2-3
Type of Publication: Journal Article

continuum electrostatics; docking; Poisson equation; solvation energy; Thrombin


A validation based on solvation energies (vacuum to water transfer) is not sufficient to justify the use of approximated models of electrostatics to rank ligand/protein complexes. A full validation should be based on energies in solution, i.e., solvation plus vacuum Coulomb energies, because of the anticorrelation between solvation and vacuum energies. The energy in solution is the relevant quantity in simulations of biological macromolecules and complexes.