Paper Info
Title
A first-order system least-squares finite element method for the Poisson-Boltzmann equation.
Abstract
The Poisson-Boltzmann equation is an important tool in modeling solvent in biomolecular systems. In this article. we focus on numerical approximations to the electrostatic potential expressed in the regularized linear Poisson-Boltzmann equation. We expose the flux directly through a first-order system form of the equation. Using this formulation, we propose a system that yields a tractable least-squares finite element formulation and establish theory to support this approach. The least-squares finite element approximation naturally provides an a posteriori error estimator and we present numerical evidence in support of the method. The computational results highlight optimality in the case of adaptive mesh refinement for a variety of molecular configurations. In particular, we show promising performance for the Born ion. Fasciculin I. methanol, and a dipole, which highlights robustness of our approach. (C) 2009 Wiley Periodicals. Inc. J Comput Chem 31: 1625-1635, 2010
Year
DOI
Venue
2010
10.1002/jcc.21446
JOURNAL OF COMPUTATIONAL CHEMISTRY
Keywords
Field
DocType
Poisson-Boltzmann,implicit solvent,finite elements,least-squares,adaptive refinement
Least squares,Poisson–Boltzmann equation,Mathematical optimization,Computational chemistry,Superconvergence,Extended finite element method,Finite element method,Adaptive mesh refinement,Partial differential equation,Mathematics,Mixed finite element method
Journal
Volume
Issue
ISSN
31
8
0192-8651
Citations 
PageRank 
References 
6
0.48
15
Authors
4
Name
Order
Citations
PageRank
Stephen D. Bond1275.10
Jehanzeb Hameed Chaudhry2133.42
Eric C. Cyr3518.66
Luke Olson423521.93