Continuum modeling of macromolecular electrostatics and conformational change: mathematical analysis and simulations
Mathematics Department, UCSD
The conformational charge in large spatial and temporal scale is essential for the proper functions of macromolecules such as ion channel gating,membrane transpass and molecular motors; Such large deformation usually involve the electrostatic force as the major driving force. This talkwill be focused on the continuum modeling and computation of the electrostatic force and its coupling with the large macromoleculardeformation modeled as nonlinear elastic displacement. We willinvestigate the regularity and the solvability of these electro-elasticity equations, analyze a stable regularization method for solvingthe singular electrostatic potential from the Poisson-Boltzmann equation,discuss the numerical issues related to harmonic extension of theelastic displacement in the solvent region, and apply this model to twoimportant biological processes: the BAR domain-induced membrane curvature and protein-DNA interaction. I will also highlight the mathematical problem involved in coupling short-range van der Waals interaction, stochastic hydrodynamics forces and the ultimate multi-scalemodeling.
Wednesday, January 23, 2008
11:00AM AP&M 2402
Center for Computational Mathematics9500 Gilman Dr. #0112La Jolla, CA 92093-0112Tel: (858)534-9813