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.
Nicholls
Anthony
A
OpenEye Scientific Software Inc, Santa Fe, NM 87508, USA.
Wlodek
Stanislaw
S
Grant
J Andrew
JA
D001555:Benzene Derivatives / Q000737:chemistry; D002241:Carbohydrates / Q000737:chemistry; D004735:Energy Transfer; D008956:Models, Chemical; D008958:Models, Molecular; D012995:Solubility; D013816:Thermodynamics; D014498:Uracil / Q000737:chemistry; D014618:Vacuum; D014867:Water / Q000737:chemistry
D001555:Benzene Derivatives; D002241:Carbohydrates; D014867:Water; D014498:Uracil