Predictions of hydration free energies from continuum solvent with solute polarizable models: the SAMPL2 blind challenge

By Meunier Alexandre   Truchon Jean-François  

Journal of Computer-Aided Molecular Design, Vol. 24, Iss. 4, 2010-04 ,pp. : 361-372

Springer Publishing Company

Access to resources Recommend Favorite

Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies

By Soteras Ignacio   Orozco Modesto   Luque F.  

Journal of Computer-Aided Molecular Design, Vol. 24, Iss. 4, 2010-04 ,pp. : 281-291

Springer Publishing Company

Access to resources Recommend Favorite

The SAMPL2 blind prediction challenge: introduction and overview

By Geballe Matthew   Skillman A.   Nicholls Anthony   Guthrie J.   Taylor Peter  

Journal of Computer-Aided Molecular Design, Vol. 24, Iss. 4, 2010-04 ,pp. : 259-279

Springer Publishing Company

Access to resources Recommend Favorite

Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge

By Purisima Enrico   Corbeil Christopher   Sulea Traian  

Journal of Computer-Aided Molecular Design, Vol. 24, Iss. 4, 2010-04 ,pp. : 373-383

Springer Publishing Company

Access to resources Recommend Favorite

SAMPL2 challenge: prediction of solvation energies and tautomer ratios

By Skillman A.   Geballe Matthew   Nicholls Anthony  

Journal of Computer-Aided Molecular Design, Vol. 24, Iss. 4, 2010-04 ,pp. : 257-258

Springer Publishing Company

Access to resources Recommend Favorite