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Comments on the validity of a proposed counterexample on the method of decomposition

✍ Scribed by A. Baghdasarian


Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
113 KB
Volume
18
Category
Article
ISSN
0093-6413

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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