Implicit solvation models in a multiresolution multiwavelet basis

We describe and present results of the implementation of the surface and volume polarization for electrostatics (SVPE) solvation model. Unlike most other implementations of the solvation model where the solute and the solvent are described with multiple numerical representations, our implementation uses a multiresolution, adaptive multiwavelet basis to describe both the solute and the solvent. This requires reformulation to use integral equations throughout as well as a conscious management of numerical properties of the basis.

54Highlights► A revised SVPE solvation model with adaptive, multi-wavelet basis functions is presented. ► Calculations are done within user-specified precision, eliminating the basis set error. ► Integral equations are used throughout the implementation. ► Surface and volume polarization are efficiently captured, unlike in similar models. ► A new mesh function with much improved numerical behavior, is used.