SAMPL2 and continuum modeling

An account is given of our contributions to the SAMPL2 challenge for vacuum-water transfer energies. These contributions include different charge sets and radii used with Poisson–Boltzmann continuum theory applied to a single low-energy conformation. A rationale for this approach is given, including a summary of what we have learnt over previous SAMPL events. The results strongly suggest the need for new and repeated experimental measurements, both to clarify what appears to be experimental discrepancies in older measurements and to advance the field in a statistically sound manner. Keywords Solvation Á Free energy Á Continuum dielectric

• Type: Journal
• Year: 2010
• Where: JCAMD
• Authors: Anthony Nicholls, Stanislaw Wlodek, J. Andrew Grant
• Keywords: JCAMD 2010, Keywords Solvation, Poisson–Boltzmann Continuum Theory, Single Low-energy Conformation