Solving the finite‐difference non‐linear Poisson–Boltzmann equation | Zendy

Luty Brock A. | Zendy; Davis Malcolm E. | Zendy; McCammon J. Andrew | Zendy

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Solving the finite‐difference non‐linear Poisson–Boltzmann equation

Author(s) -

Luty Brock A.,

Davis Malcolm E.,

McCammon J. Andrew

Publication year - 1992

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.540130911

Subject(s) - poisson–boltzmann equation , poisson's equation , partial differential equation , boltzmann equation , discrete poisson equation , mathematics , finite difference method , differential equation , mathematical analysis , finite difference , laplace's equation , physics , quantum mechanics , ion

The Poisson–Boltzmann equation can be used to calculate the electrostatic potential field of a molecule surrounded by a solvent containing mobile ions. The Poisson–Boltzmann equation is a non‐linear partial differential equation. Finite‐difference methods of solving this equation have been restricted to the linearized form of the equation or a finite number of non‐linear terms. Here we introduce a method based on a variational formulation of the electrostatic potential and standard multi‐dimensional maximization methods that can be used to solve the full non‐linear equation. © 1992 by John Wiley & Sons, Inc.

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