Professor Herbert Edelsbrunner
Computer Science and Mathematics
Duke University
Durham, North Carolina

Monday, February 11, 2002
3:00 pm (CT)
3269 Beckman Institute

Abstract

Molecules have forever been modeled geometrically, either as stick- diagrams, emphasizing the covalent bonds between atoms, or as space-filling diagrams, representing the space they occupy. This talk aims at futher developing the geometric veiw of the molecular world. It introduces the alpha complex, which is a combinatorial object that leads to fast and robust algorithms for visualization and analysis. As an example, we will see that the alpha complex can be used to compute the volume and surface area without constructing the space-filling diagram. Similary, it can be used to compute the weighted area derivative of the surface, which is believed to have a significant contribution to the force that drtives the folding process simulated by molecular dynamics.

Tea and coffee will be served in R3151 Beckman Institute at 2:15pm.