A boundary integral Poisson-Boltzmann solvers package for solvated bimolecular simulations

DOI10.1515/mlbmb-2015-0004zbMath1347.92005OpenAlexW1120133503MaRDI QIDQ326632

Weihua Geng

Publication date: 12 October 2016

Published in: Molecular Based Mathematical Biology (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1515/mlbmb-2015-0004

zbMATH Keywords

boundary integral equationelectrostaticsPoisson-Boltzmann equationsolvated biomoleculetreecode

Mathematics Subject Classification ID

Biochemistry, molecular biology (92C40) Biophysics (92C05) Computational methods for problems pertaining to biology (92-08)

Related Items (4)

Efficient calculation of fully resolved electrostatics around large biomolecules ⋮ A two-component matched interface and boundary (MIB) regularization for charge singularity in implicit solvation ⋮ A Domain Decomposition Method for the Poisson--Boltzmann Solvation Models ⋮ Accurate PKa Computation Using Matched Interface and Boundary (MIB) Method Based Poisson-Boltzmann Solver

Uses Software

• APBS
• TABI
• tabipb

Cites Work

• Unnamed Item
• Parallel higher-order boundary integral electrostatics computation on molecular surfaces with curved triangulation
• A treecode-accelerated boundary integral Poisson-Boltzmann solver for electrostatics of solvated biomolecules
• A GPU-accelerated direct-sum boundary integral Poisson-Boltzmann solver
• A Cartesian treecode for screened Coulomb interactions
• The electric potential of a macromolecule in a solvent: A fundamental approach
• Continuum solvation model: Computation of electrostatic forces from numerical solutions to the Poisson-Boltzmann equation
• GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
• Theory of Solutions of Molecules Containing Widely Separated Charges with Special Application to Zwitterions

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