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
β¦ LIBER β¦
Macromolecular electrostatics: continuum models and their growing pains
β Scribed by Thomas Simonson
- Book ID
- 114314383
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 90 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0959-440X
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