Featured Publications
M.T. Geballe, A.G Skillman, A. Nicholls and J.P. Guthrie, "The SAMPL2 blind prediction challenge: introduction and overview", J. Comput. Aided Mol. Des., 2010, 24 (4), pp 259-279
B.A. Ellingson, A.G. Skillman and A. Nicholls, "Analysis of SM8 and Zap TK calculations and their geometric sensitivity", J. Comput. Aided Mol. Des., 2010, 24 (4), pp 335-342
A.G. Skillman, M.T. Geballe and A. Nicholls, "SAMPL2 challenge: prediction of solvation energies and tautomer ratios", J. Comput. Aided Mol. Des., 2010, 24 (4) pp 259-279
A. Nicholls, S. Wlodek and J.A. Grant, "SAMPL2 and continuum modeling", J. Comput. Aided Mol. Des., 2010, 24 (4), pp 293-306
Publications by Date
A. Nicholls, D.L. Mobley, J.P. Guthrie, J.D. Chodera, C.I. Bayly, M.D. Cooper and V.S. Pande, "Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry", J. Med. Chem., 2008, 51 (4), pp 769-779
