SAMPL Journal Articles

SAMPL2

• "SAMPL2 challenge: prediction of solvation energies and tautomer ratios," Journal of Computer-Aided Molecular Design, 28 April 2010, A. Geoffrey Skillman, Matthew T. Geballe and Anthony Nicholls.
• "The SAMPL2 blind prediction challenge: introduction and overview," Journal of Computer-Aided Molecular Design, 9 May 2010, Matthew T. Geballe, A. Geoffrey Skillman, Anthony Nicholls, J. Peter Guthrie and Peter J. Taylor.
• "Analysis of SM8 and Zap TK calculations and their geometric sensitivity," Journal of Computer-Aided Molecular Design, 30 April 2010, Benjamin A. Ellingson, A. Geoffrey Skillman and Anthony Nicholls.
• "SAMPL2 and continuum modeling," Journal of Computer-Aided Molecular Design, 6 April 2010, Anthony Nicholls, Stanislaw Wlodek and J. Andrew Grant.
• "Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies," Journal of Computer-Aided Molecular Design, 19 March 2010, Ignacio Soteras, Modesto Orozco and F. Javier Luque.
• "Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations," Journal of Computer-Aided Molecular Design, 16 March 2010, Pavel V. Klimovich and David L. Mobley.
• "Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models," Journal of Computer-Aided Molecular Design, 12 March 2010, Raphael F. Ribeiro, Aleksandr V. Marenich, Christopher J. Cramer and Donald G. Truhlar.
• "Prediction of tautomer ratios by embedded-cluster integral equation theory," Journal of Computer-Aided Molecular Design, 16 March 2010, Stefan M. Kast, Jochen Heil, Stefan Güssregen and K. Friedemann Schmidt.
• "Blind prediction test of free energies of hydration with COSMO-RS," Journal of Computer-Aided Molecular Design, 30 March 2010, Andreas Klamt and Michael Diedenhofen.
• "Predictions of hydration free energies from continuum solvent with solute polarizable models: the SAMPL2 blind challenge," Journal of Computer-Aided Molecular Design, 16 March 2010, Alexandre Meunier and Jean-François Truchon.
• "Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge," Journal of Computer-Aided Molecular Design, 16 March 2010, Enrico O. Purisima, Christopher R. Corbeil and Traian Sulea.

SAMPL1

• "A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview," The Journal of Physical Chemistry, 9 April 2009, J. Peter Guthrie.

SAMPL0

• "Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry," Journal of Computer-Aided Molecular Design, 24 January 2008, Anthony Nicholls, David L. Mobley, J. Peter Guthrie, John D. Chodera, Christopher I. Bayly, Matthew D. Cooper and Vijay S. Pande.

Press Articles:

• "OpenEye Views SAMPL as Molecular Modeling Stimulus" Vicki Glaser, BioIT World.com, May 12, 2008