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
Comments on model validation
β Scribed by Chin-Fu Tsang
- Publisher
- Springer Netherlands
- Year
- 1987
- Tongue
- English
- Weight
- 371 KB
- Volume
- 2
- Category
- Article
- ISSN
- 0169-3913
No coin nor oath required. For personal study only.
β¦ Synopsis
The present paper points out the importance and usefulness of recognizing the separate roles of processes and geometric structures in predictive modeling of the performance of a nuclear waste repository or underground injection disposal of toxic wastes. Based on this, a validation procedure is proposed. Furthermore, two stages and three elements of validation are described and discussed. Finally, comments are made on the choice of measurables to be used to compare modeling results and field data in the validation procedure.
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