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On the validity of the continuum description of molecular crystals

โœ Scribed by Inga Fischer-Hjalmars


Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
495 KB
Volume
19
Category
Article
ISSN
0020-7225

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Comment on the validation of continuum e
โœ Scarsi, Marco; Caflisch, Amedeo ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 144 KB ๐Ÿ‘ 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