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

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

Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations

By Klimovich Pavel   Mobley David  

Journal of Computer-Aided Molecular Design, Vol. 24, Iss. 4, 2010-04 ,pp. : 307-316

Springer Publishing Company

Access to resources Recommend Favorite

Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models

By Ribeiro Raphael   Marenich Aleksandr   Cramer Christopher   Truhlar Donald  

Journal of Computer-Aided Molecular Design, Vol. 24, Iss. 4, 2010-04 ,pp. : 317-333

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