TY - JOUR
T1 - Finite Volume Element Method for Predicting Electrostatics of a Biomolecule Immersed in an Ionic Solvent
AU - Wu , Hao
AU - Ying , Jinyong
AU - Zou , Qingsong
JO - International Journal of Numerical Analysis and Modeling
VL - 2
SP - 190
EP - 202
PY - 2021
DA - 2021/03
SN - 18
DO - http://doi.org/
UR - https://global-sci.org/intro/article_detail/ijnam/18714.html
KW - Poisson-Boltzmann equation, electrostatic free energy, finite volume element method,
solvation free energy.
AB - <p style="text-align: justify;">Poisson-Boltzmann equation (PBE) is a classic implicit continuum model to predict
the electrostatic potentials of a solvated biomolecule. In this paper, we present a finite volume
element method specific to the elliptic interface problem with a non-homogeneous flux condition
for solving PBE and provide a follow-up analysis. The new PBE solver is fulfilled through both
Fortran and Python, afterwards the local Poisson test model coupled with an analytical solution
is adopted to well validate the program. Lastly, an application of the new solver to the prediction
of solvation free energies of the proteins is made.<br/></p>