Differential Geometry-Based Multiscale Modelling of Biological Systems
Department of Mathmematics
Michigan State University
Under the physiological condition, most biological processes, such as signal transduction and protein folding, occur in water, which consists of 65-90 percent human cell weight. Therefore, solvent and synergy of solvent-solute are important to the understanding of biological processes and the dynamics of biomolecules. I will discuss differential geometry based multiscale models that takes macroscopic continuum descriptions for the solvent and microscopic discrete descriptions for the biomolecule. Differential geometry theory of surface is introduced to provide a natural and physical boundary of
the continuum and discrete domains. We derive the coupled geometric flow equation, fluid flow equation, and generalized Poisson-Boltzmann equation (PBE) to describe the dynamics of the biological systems. Applications will be discussed to the physical properties, such as solvation free energy, pKa values, electrostatic potential, fluid flows and molecular dynamics of large biomolecules.
This work was supported by NSF and NIH grants.