Special Issue: SAMPL2: Tautomer Ratio and Solvation Energy Challenge/ Guest Edited by A. Geoffrey Skillman
257-258
Editorial
SAMPL2 challenge: prediction of solvation energies and tautomer ratios
A. Geoffrey Skillman, Matthew T. Geballe and Anthony Nicholls
259-279
The SAMPL2 blind prediction challenge: introduction and overview
Matthew T. Geballe, A. Geoffrey Skillman, Anthony Nicholls, J. Peter Guthrie and Peter J. Taylor
281-291
Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies
Ignacio Soteras, Modesto Orozco and F. Javier Luque
293-306
SAMPL2 and continuum modeling
Anthony Nicholls, Stanislaw Wlodek and J. Andrew Grant
307-316
Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations
Pavel V. Klimovich and David L. Mobley
317-333
Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models
Raphael F. Ribeiro, Aleksandr V. Marenich, Christopher J. Cramer and Donald G. Truhlar
335-342
Analysis of SM8 and Zap TK calculations and their geometric sensitivity
Benjamin A. Ellingson, A. Geoffrey Skillman and Anthony Nicholls
343-353
Prediction of tautomer ratios by embedded-cluster integral equation theory
Stefan M. Kast, Jochen Heil, Stefan Güssregen and K. Friedemann Schmidt
355
Erratum
Erratum to: Prediction of tautomer ratios by embedded-cluster integral equation theory
Stefan M. Kast, Jochen Heil, Stefan Güssregen and K. Friedemann Schmidt
357-360
Blind prediction test of free energies of hydration with COSMO-RS
Andreas Klamt and Michael Diedenhofen
361-372
Predictions of hydration free energies from continuum solvent with solute polarizable models: the SAMPL2 blind challenge
Alexandre Meunier and Jean-François Truchon
373-383
Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge
Enrico O. Purisima, Christopher R. Corbeil and Traian Sulea