Comment on the validation of continuum e
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Scarsi, Marco; Caflisch, Amedeo
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Article
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1999
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John Wiley and Sons
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English
β 144 KB
π 2 views
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