The SAMP1 solvation challenge: further lessons regarding the pitfalls of parametrization.
This paper describes an investigation into the performance of different charges and radii with the Poisson-Boltzmann method for the calculation of vacuum-water transfer energies. The test set consisted of 63 drug-like molecules used in a blind-test challenge. The results are consistent with earlier reports, namely, that more physical charges perform better and that radii parametrization can both improve and also dramatically worsen results, with the latter suggesting a failure to capture all of the basic physics of solvation.
Nicholls
Anthony
A
OpenEye Scientific Software, Inc Santa Fe, New Mexico, USA. anthony@eyesopen.com
Wlodek
Stanislaw
S
Grant
J Andrew
JA
D003198:Computer Simulation; D008956:Models, Chemical; D016012:Poisson Distribution; D015203:Reproducibility of Results; D013816:Thermodynamics; D014618:Vacuum; D014867:Water / Q000737:chemistry*
D014867:Water