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Comment on the validation of continuum electrostatics models

✍ Scribed by Scarsi, Marco; Caflisch, Amedeo

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
144 KB
Volume
20
Category
Article
ISSN
0192-8651

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✦ Synopsis

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.

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