A new boundary integral equation for molecular electrostatics with charges over whole space

DOI10.1007/s10543-011-0329-1zbMath1255.78011OpenAlexW2042762259MaRDI QIDQ657897

Dexuan Xie, L. Ridgway Scott

Publication date: 10 January 2012

Published in: BIT (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10543-011-0329-1

zbMATH Keywords

Fredholm integral equationPoisson equationdielectric continuum modelmolecular electrostatics

Mathematics Subject Classification ID

Numerical methods for integral equations (65R20) General biology and biomathematics (92B05) Electro- and magnetostatics (78A30)

Uses Software

• APBS
• CHARMM
• PBEQ-Solver

Cites Work

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• The electric potential of a macromolecule in a solvent: A fundamental approach
• Linear integral equations.
• High-order quadratures for integral operators with singular kernels
• ``New-version-fast-multipole-method accelerated electrostatic calculations in biomolecular sys\-tems
• Extending the fast multipole method for charges inside a dielectric sphere in an ionic solvent: high-order image approximations for reaction fields
• A new minimization protocol for solving nonlinear Poisson-Boltzmann mortar finite element equation
• An Analysis of Quadrature Errors in Second-Kind Boundary Integral Methods
• Continuum electrostatics for ionic solutions with non-uniform ionic sizes

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