Mathematical Analysis of the BIBEE Approximation for Molecular Solvation: Exact Results for Spherical Inclusions

@article{Bardhan2011MathematicalAO,
  title={Mathematical Analysis of the BIBEE Approximation for Molecular Solvation: Exact Results for Spherical Inclusions},
  author={J. Bardhan and M. Knepley},
  journal={The Journal of chemical physics},
  year={2011},
  volume={135 12},
  pages={
          124107
        }
}
  • J. Bardhan, M. Knepley
  • Published 2011
  • Physics, Medicine, Computer Science
  • The Journal of chemical physics
We analyze the mathematically rigorous BIBEE (boundary-integral based electrostatics estimation) approximation of the mixed-dielectric continuum model of molecular electrostatics, using the analytically solvable case of a spherical solute containing an arbitrary charge distribution. Our analysis, which builds on Kirkwood's solution using spherical harmonics, clarifies important aspects of the approximation and its relationship to generalized Born models. First, our results suggest a new… Expand
14 Citations
Analysis of fast boundary-integral approximations for modeling electrostatic contributions of molecular binding
  • 1
  • PDF
Analytical Nonlocal Electrostatics Using Eigenfunction Expansions of Boundary-Integral Operators
  • 1
  • PDF
Nonlocal Electrostatics in Spherical Geometries Using Eigenfunction Expansions of Boundary-Integral Operators
  • 2
  • PDF
Modeling Charge-Sign Asymmetric Solvation Free Energies With Nonlinear Boundary Conditions
  • 23
  • PDF
Work/Precision Tradeoffs in Continuum Models of Biomolecular Electrostatics
  • 1
  • PDF
Multiscale models and approximation algorithms for protein electrostatics
  • PDF
Real-space quadrature: a convenient, efficient representation for multipole expansions.
  • D. Rogers
  • Mathematics, Physics
  • The Journal of chemical physics
  • 2015
  • 4
  • PDF
...
1
2
...

References

SHOWING 1-10 OF 79 REFERENCES
Interpreting the Coulomb-field approximation for generalized-Born electrostatics using boundary-integral equation theory.
  • J. Bardhan
  • Physics, Medicine
  • The Journal of chemical physics
  • 2008
  • 23
  • PDF
Bounding the electrostatic free energies associated with linear continuum models of molecular solvation.
  • 16
A Comprehensive Analytical Treatment of Continuum Electrostatics
  • 455
Computation of molecular electrostatics with boundary element methods.
  • 137
Incorporating variable dielectric environments into the generalized Born model.
  • 77
  • Highly Influential
  • PDF
Analytical electrostatics for biomolecules: beyond the generalized Born approximation.
  • 91
  • PDF
Novel generalized Born methods
  • 378
Computation of electrostatic forces between solvated molecules determined by the Poisson-Boltzmann equation using a boundary element method.
  • 100
  • PDF
Computing induced charges in inhomogeneous dielectric media: application in a Monte Carlo simulation of complex ionic systems.
  • 134
  • PDF
...
1
2
3
4
5
...