A simple formula for dielectric polarisation energies: The Sheffield Solvation Model
J.A. Grant, B.T. Pickup, M.J. Sykes, C.A. Kitchen and A. Nicholls, "A simple formula for dielectric polarisation energies: The Sheffield Solvation Model", Chemical Physics Letters, 2007, 441 (1-3), pp 163-166
This work introduces the ‘Sheffield Solvation’ model for calculating the electrostatic component of molecular solvation energy. The resulting formula can be included in standard modelling technology with very low computational cost. The model replaces detailed information about local atomic environments (such as found in Generalised Born approaches), by using two global parameters. The methodology is validated against accurate Poisson–Boltzmann calculations, and compared to Generalised Born results.
Graphical abstract
Accurate Poisson–Boltzmann vs. Sheffield Solvation Model solvation energies for a database of 64 000 drug-like molecules.
