TY - JOUR
T1 - Image Charge Methods for a Three-Dielectric-Layer Hybrid Solvation Model of Biomolecules
AU - Peihua Qin, Zhenli Xu, Wei Cai & Donald Jacobs
JO - Communications in Computational Physics
VL - 5
SP - 955
EP - 977
PY - 2009
DA - 2009/06
SN - 6
DO - http://doi.org/
UR - https://global-sci.org/intro/article_detail/cicp/7713.html
KW - 
AB - <p style="text-align: justify;">This paper introduces a three dielectric layer hybrid solvation model for
treating electrostatic interactions of biomolecules in solvents using the Poisson-Boltzmann
equation. In this model, an interior spherical cavity will contain the solute
and some explicit solvent molecules, and an intermediate buffer layer and an exterior
layer contain the bulk solvent. A special dielectric permittivity profile is used to
achieve a continuous dielectric transition from the interior cavity to the exterior layer.
The selection of this special profile using a harmonic interpolation allows an analytical
solution of the model by generalizing the classical Kirkwood series expansion. Discrete
image charges are used to speed up calculations for the electrostatic potential within
the interior and buffer layer regions. Semi-analytical and least squares methods are
used to construct an accurate discrete image approximation for the reaction field due
to solvent with or without salt effects. In particular, the image charges obtained by
the least squares method provide accurate approximations to the reaction field independent
of the ionic concentration of the solvent. Numerical results are presented to
validate the accuracy and effectiveness of the image charge methods.</p>