Difference between revisions of "Rizzo Lab Downloads"
From Rizzo_Lab
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*[[DGHYD]] Hydration Database (N=513 systems) | *[[DGHYD]] Hydration Database (N=513 systems) | ||
| − | Database to test implicit solvation models. See reference: | + | **Database to test implicit solvation models. See reference: |
**Rizzo, R. C.; Aynechi, T.; Case, D. A.; Kuntz, I. D. Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions. ''J. Chem. Theory Comput.'', '''2006''', ''2'', 128-139 [http://pubs.acs.org/doi/abs/10.1021/ct050097l] | **Rizzo, R. C.; Aynechi, T.; Case, D. A.; Kuntz, I. D. Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions. ''J. Chem. Theory Comput.'', '''2006''', ''2'', 128-139 [http://pubs.acs.org/doi/abs/10.1021/ct050097l] | ||
Revision as of 16:27, 20 November 2013
- DGHYD Hydration Database (N=513 systems)
- Database to test implicit solvation models. See reference:
- Rizzo, R. C.; Aynechi, T.; Case, D. A.; Kuntz, I. D. Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions. J. Chem. Theory Comput., 2006, 2, 128-139 [1]
- SB2010 Docking Database (N=780 systems)
- Mukherjee, S.; Balius, T.E.; Rizzo, R. C. Docking Validation Resources: Protein Family and Ligand Flexibility Experiments. J. Chem. Inf. Model, 2010, 50, 1986-2000 [2]
- SB2012 Docking Database (Expanded version of SB2010, N=1043 systems)
