Boundary Integral Methods for the Poisson Equation of Continuum Dielectric Solvation Models
Abstract
This paper tests a dielectric model for variation of hydration free energy with geometry of complex solutes in water. It works out some basic aspects of the theory of boundary integral methods for these problems. One aspect of the algorithmic discussion lays the basis for multigrid methods of solution, methods that are likely to be necessary for similarly accurate numerical solution of these models for much larger solutes. Other aspects of the algorithmic work show how macroscopic surfaces such as solution interfaces and membranes may be incorporated and also show how these methods can be transferred directly to periodic boundary conditions. This dielectric model is found to give interesting and helpful results for the variation in solvation free energy with solute geometry. However, it typically significantly overstabilizes classic attractive ionpairing configurations. On the basis of the examples and algorithmic considerations, we make some observations about extension of this continuum model incrementally to reintroduce molecular detail of the solvation structure.
 Publication:

arXiv eprints
 Pub Date:
 October 1995
 arXiv:
 arXiv:chemph/9510003
 Bibcode:
 1995chem.ph..10003P
 Keywords:

 Physics  Chemical Physics
 EPrint:
 presented at the Martin Karplus birthday symposium, 3/95