A new boundary integral equation for molecular electrostatics with charges over whole space

作者：Xie Dexuan^*; Scott L Ridgway

来源：BIT Numerical Mathematics, 2011, 51(4): 1051-1071.

DOI：10.1007/s10543-011-0329-1

• Poisson equation
• Dielectric continuum model
• Fredholm integral equation
• Molecular electrostatics

In this paper, a new integral equation of electrostatics is proposed as an integral form of a basic dielectric continuum model, which is traditionally represented in a form of Poisson differential equation. As an application in protein simulations, the new integral equation is reduced to a second kind Fredholm boundary integral equation on the interface between the solute and solvent regions for a piecewise constant permittivity function, together with two new integral expressions for the electrostatics within the solute and solvent regions. The new integral equation and expressions work for any charge problem over the whole space (including the one with charges on the interface). This valuable feature is verified numerically for a dielectric sphere model with a point charge inside, outside, or on the sphere in this paper.

• 出版日期2011-12