Blind prediction test of free energies of hydration with COSMO-RS.
- Published in:
- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 4, p. 357, doi. 10.1007/s10822-010-9354-4
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- Publication type:
- Article
Works matching IS 0920654X AND DT 2010 AND VI 24 AND IP 4
Results: 12
1
2
The SAMPL2 blind prediction challenge: introduction and overview.
- Published in:
- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 4, p. 259, doi. 10.1007/s10822-010-9350-8
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- Publication type:
- Article
3
Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models.
- Published in:
- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 4, p. 317, doi. 10.1007/s10822-010-9333-9
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- Publication type:
- Article
4
SAMPL2 and continuum modeling.
- Published in:
- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 4, p. 293, doi. 10.1007/s10822-010-9334-8
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- Publication type:
- Article
5
Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations.
- Published in:
- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 4, p. 307, doi. 10.1007/s10822-010-9343-7
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- Publication type:
- Article
6
Erratum to: Prediction of tautomer ratios by embedded-cluster integral equation theory.
- Published in:
- 2010
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- Publication type:
- Correction Notice
7
Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 4, p. 373, doi. 10.1007/s10822-010-9341-9
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- Publication type:
- Article
8
SAMPL2 challenge: prediction of solvation energies and tautomer ratios.
- Published in:
- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 4, p. 257, doi. 10.1007/s10822-010-9358-0
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- Publication type:
- Article
9
Analysis of SM8 and Zap TK calculations and their geometric sensitivity.
- Published in:
- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 4, p. 335, doi. 10.1007/s10822-010-9355-3
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- Publication type:
- Article
10
Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies.
- Published in:
- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 4, p. 281, doi. 10.1007/s10822-010-9331-y
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- Publication type:
- Article
11
Prediction of tautomer ratios by embedded-cluster integral equation theory.
- Published in:
- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 4, p. 343, doi. 10.1007/s10822-010-9340-x
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- Publication type:
- Article
12
Predictions of hydration free energies from continuum solvent with solute polarizable models: the SAMPL2 blind challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 4, p. 361, doi. 10.1007/s10822-010-9339-3
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- Publication type:
- Article