Dielectric Boundary Forces in Variational ImplicitSolvent Modeling of Biomolecules
Professor Bo Li
Department of Mathematics and Center for Theoretical Biological Physics
University of California, San Diego
ABSTRACT
Recent years have seen the initial success of the variational implicitsolvent modeling of biomolecules. The dielectric boundary or the solutesolvent interface is the key quantity in such modeling. This work concerns the effective dielectric boundary force that contributes significantly to the conformation and dynamics of an underlying biomolecular system. Such a force is the "normal velocity" in the levelset numerical computation of equilibrium biomolecular structures. Precisely, the dielectric boundary force is defined as the shape derivative of the electrostatic free energy. Both the PoissonBoltzmann free energy, and its Coulombfield and Yukawafield approximations are considered. Analytical formulas of the corresponding dielectric boundary force are derived. This is joint work with HsiaoBing Cheng, LiTien Cheng, Xiaoliang Cheng, and Zhengfang Zhang.
