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

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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

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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

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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

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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

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