Toolkit Development Platform
Report A Bug
Click To Search
SAMPL Journal Articles
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.
A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview
," The Journal of Physical Chemistry, 9 April 2009, J. Peter Guthrie.
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.
"OpenEye Views SAMPL as Molecular Modeling Stimulus"
Vicki Glaser, BioIT World.com, May 12, 2008
NEWS & EVENTS
OpenEye Toolkits v2018.Feb released
OMEGA 3.0.0 released
VIDA v4.4.0 released
Subscribe to News and Announcements