A validation based on solvation energies (vacuum to water transfer) is not
sufficient to justify the use of approximated models of electrostatics to r
ank 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 soluti
on is the relevant quantity in simulations of biological macromolecules and
complexes. (C) 1999 John Wiley & Sons, Inc.