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Volume 13, Issue 1
An Adaptive, Finite Difference Solver for the Nonlinear Poisson-Boltzmann Equation with Applications to Biomolecular Computations

Mohammad Mirzadeh, Maxime Theillard, Asdís Helgadóttir, David Boy & Frédéric Gibou

Commun. Comput. Phys., 13 (2013), pp. 150-173.

Published online: 2013-01

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  • Abstract

We present a solver for the Poisson-Boltzmann equation and demonstrate its applicability for biomolecular electrostatics computation. The solver uses a level set framework to represent sharp, complex interfaces in a simple and robust manner. It also uses non-graded, adaptive octree grids which, in comparison to uniform grids, drastically decrease memory usage and runtime without sacrificing accuracy. The basic solver was introduced in earlier works [16, 27], and here is extended to address biomolecular systems. First, a novel approach of calculating the solvent excluded and the solvent accessible surfaces is explained; this allows to accurately represent the location of the molecule's surface. Next, a hybrid finite difference/finite volume approach is presented for discretizing the nonlinear Poisson-Boltzmann equation and enforcing the jump boundary conditions at the interface. Since the interface is implicitly represented by a level set function, imposing the jump boundary conditions is straightforward and efficient.

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@Article{CiCP-13-150, author = {Mohammad Mirzadeh, Maxime Theillard, Asdís Helgadóttir, David Boy and Frédéric Gibou}, title = {An Adaptive, Finite Difference Solver for the Nonlinear Poisson-Boltzmann Equation with Applications to Biomolecular Computations}, journal = {Communications in Computational Physics}, year = {2013}, volume = {13}, number = {1}, pages = {150--173}, abstract = {

We present a solver for the Poisson-Boltzmann equation and demonstrate its applicability for biomolecular electrostatics computation. The solver uses a level set framework to represent sharp, complex interfaces in a simple and robust manner. It also uses non-graded, adaptive octree grids which, in comparison to uniform grids, drastically decrease memory usage and runtime without sacrificing accuracy. The basic solver was introduced in earlier works [16, 27], and here is extended to address biomolecular systems. First, a novel approach of calculating the solvent excluded and the solvent accessible surfaces is explained; this allows to accurately represent the location of the molecule's surface. Next, a hybrid finite difference/finite volume approach is presented for discretizing the nonlinear Poisson-Boltzmann equation and enforcing the jump boundary conditions at the interface. Since the interface is implicitly represented by a level set function, imposing the jump boundary conditions is straightforward and efficient.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.290711.181011s}, url = {http://global-sci.org/intro/article_detail/cicp/7216.html} }
TY - JOUR T1 - An Adaptive, Finite Difference Solver for the Nonlinear Poisson-Boltzmann Equation with Applications to Biomolecular Computations AU - Mohammad Mirzadeh, Maxime Theillard, Asdís Helgadóttir, David Boy & Frédéric Gibou JO - Communications in Computational Physics VL - 1 SP - 150 EP - 173 PY - 2013 DA - 2013/01 SN - 13 DO - http://doi.org/10.4208/cicp.290711.181011s UR - https://global-sci.org/intro/article_detail/cicp/7216.html KW - AB -

We present a solver for the Poisson-Boltzmann equation and demonstrate its applicability for biomolecular electrostatics computation. The solver uses a level set framework to represent sharp, complex interfaces in a simple and robust manner. It also uses non-graded, adaptive octree grids which, in comparison to uniform grids, drastically decrease memory usage and runtime without sacrificing accuracy. The basic solver was introduced in earlier works [16, 27], and here is extended to address biomolecular systems. First, a novel approach of calculating the solvent excluded and the solvent accessible surfaces is explained; this allows to accurately represent the location of the molecule's surface. Next, a hybrid finite difference/finite volume approach is presented for discretizing the nonlinear Poisson-Boltzmann equation and enforcing the jump boundary conditions at the interface. Since the interface is implicitly represented by a level set function, imposing the jump boundary conditions is straightforward and efficient.

Mohammad Mirzadeh, Maxime Theillard, Asdís Helgadóttir, David Boy and Frédéric Gibou. (2013). An Adaptive, Finite Difference Solver for the Nonlinear Poisson-Boltzmann Equation with Applications to Biomolecular Computations. Communications in Computational Physics. 13 (1). 150-173. doi:10.4208/cicp.290711.181011s
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