A boundary element formulation of protein electrostatics with explicit ions

DOI10.1016/j.jcp.2006.09.011zbMath1115.92007OpenAlexW2065885143MaRDI QIDQ876460

Weidong Xin, André H. Juffer

Publication date: 18 April 2007

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jcp.2006.09.011

zbMATH Keywords

boundary element methodproteincomputer simulationelectrostaticsionic strengthpotential of mean forcecoarse-grained modelexplicit ions

Mathematics Subject Classification ID

Biological applications of optics and electromagnetic theory (78A70) Biochemistry, molecular biology (92C40) Biophysics (92C05) Boundary element methods for boundary value problems involving PDEs (65N38)

Related Items (1)

``New-version-fast-multipole-method accelerated electrostatic calculations in biomolecular sys\-tems

Uses Software

• Gromacs
• APBS
• VMD

Cites Work

• Angular Monte Carlo integration using quaternion parameters: A spherical reference potential for \(CC|_ 4\)
• The electric potential of a macromolecule in a solvent: A fundamental approach
• The Extent of Anisotropic Interactions Between Protein Molecules in Electrolyte Solutions
• A simulation method of combinding boundary element method with generalized Langevin dynamics
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