A new boundary integral equation for molecular electrostatics with charges over whole space |
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Authors: | Dexuan Xie L Ridgway Scott |
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Institution: | 1.Department of Mathematical Sciences,University of Wisconsin-Milwaukee,Milwaukee,USA;2.Institute for Biophysical Dynamics, The Computation Institute and Departments of Computer Science and Mathematics,University of Chicago,Chicago,USA |
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Abstract: | 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. |
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