Geometric Glows on Biological Surfaces

Wednesday, September 19, 2007 - 4:00pm - 4:15pm
EE/CS 3-180
Guowei Wei (Michigan State University)
Joint work with Peter Bates and Shan Zhao.

We introduce a novel concept, the minimal molecular surface (MMS), as a new paradigm for the theoretical modeling of biomolecule-solvent interfaces. When a less polar macromolecule is immersed in a polar environment, the surface free energy minimization occurs naturally to stabilizes the system, and leads to an MMS separating the macromolecule from the solvent. For a given set of atomic constraints (as obstacles), the MMS is defined as one whose mean curvature vanishes away from the obstacles. Mean curvature flows are proposed to compute the MMS. Extensive examples are given to validate the proposed algorithm and illustrate the new concept. We show that the MMS provides an indication to DNA-binding specificity. The use of more general geometric flows, including flows driven by both intrinsic geometric forces and external forces, will also be discussed for biological modeling. We show that the proposed MMS is a special case of family of singularity free biomolecular surfaces.