An accurate surface formulation for biomolecule electrostatics in non-ionic solutions.
The electrostatic interactions between biomolecules and solvent are generally difficult to model because there exist an enormous number of solvent degrees of freedom. Continuum electrostatic models provide an approximate method to analyze these interactions; these models are typically solved numerically in either differential or integral form. In this paper we demonstrate the importance of using an appropriate numerical technique, called qualocation, for a popular integral formulation of the electrostatics problem. Numerical results illustrate that qualocation exhibits superior accuracy relative to naive implementations. We also show that the integral formulation is extremely well-conditioned and converges rapidly when iterative methods are used to solve the discretized integral equation.
Altman
Michael
M
Department of Chemistry, Massachusetts Institute of Technology. (maltman@mit.edu).
Bardhan
Jaydeep
J
White
Jacob
J
Tidor
Bruce
B