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Fast methods for simulation of biomolecule electrostatics

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5 Author(s)
Kuo, S.S. ; Dept. of Electr. Eng. & Comput. Sci., MIT, Cambridge, MA, USA ; Altman, M.D. ; Bardhan, J.P. ; Tidor, B.
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Computer simulation is an important tool for improving our understanding of biomolecule electrostatics, in part to aid in drug design. However, the numerical techniques used in these simulation tools do not exploit fast solver approaches widely used in analyzing integrated circuit interconnects. In this paper we describe one popular formulation used to analyze biomolecule electrostatics, present an integral formulation of the problem, and apply the precorrected-FFT method to accelerate the solution of the integral equations.

Published in:

Computer Aided Design, 2002. ICCAD 2002. IEEE/ACM International Conference on

Date of Conference:

10-14 Nov. 2002