Reliable computer simulation methods for electrostatic biomolecular models based on the Poisson-Boltzmann equation

DOI10.1515/CMAM-2020-0022zbMath1451.65197arXiv1805.11441OpenAlexW3089862207MaRDI QIDQ2215542

Svetoslav Nakov, Johannes Kraus, Sergey I. Repin

Publication date: 13 December 2020

Published in: Computational Methods in Applied Mathematics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1805.11441

zbMATH Keywords

adaptive methodsa posteriori error estimatesPoisson-Boltzmann equationelectrostatic biomolecular modelsmeasure right-hand sidenonlinear elliptic interface problemsreliable computer simulation

Mathematics Subject Classification ID

Numerical methods involving duality (49M29) Error bounds for boundary value problems involving PDEs (65N15) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Mesh generation, refinement, and adaptive methods for boundary value problems involving PDEs (65N50) Numerical solutions to equations with nonlinear operators (65J15) Variational methods for second-order elliptic equations (35J20) Semilinear elliptic equations (35J61) PDEs with measure (35R06)

Related Items (4)

Pseudo-transient ghost fluid methods for the Poisson-Boltzmann equation with a two-component regularization ⋮ Weak formulations of the nonlinear Poisson-Boltzmann equation in biomolecular electrostatics ⋮ Editorial: Modern problems of numerical analysis. On the centenary of the birth of Alexander Andreevich Samarskii ⋮ A method of boundary equations for nonlinear Poisson-Boltzmann equation arising in biomolecular systems

Uses Software

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• TetGen
• VisIt
• CHARMM
• Blender
• MMG3D

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