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Comment on the validation of continuum electrostatics models
Author(s) -
Scarsi Marco,
Caflisch Amedeo
Publication year - 1999
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19991115)20:14<1533::aid-jcc6>3.0.co;2-3
Subject(s) - solvation , electrostatics , implicit solvation , coulomb , chemistry , statistical physics , electric potential energy , computational chemistry , water model , chemical physics , physics , thermodynamics , energy (signal processing) , molecular dynamics , ion , quantum mechanics , electron
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. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 1533–1536, 1999