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Klaus J. Schulten Professor of Physics, Chemistry, and Biophysics Ph.D. 1974, Harvard University Computational structural biology Klaus J. Schulten 3147 Beckman, MC-251 405 N. Mathews Urbana, IL 61801 217-244-1604 kschulte@ks.uiuc.edu

My Theoretical Biophysics Group at the Beckman Institute specializes in computational biophysics research with a focus on the structure and function of biopolymer aggregates. Our computational studies are in close collaboration with experimental laboratories as well as with mathematics, physics, and computer science groups at UIUC. Previous work in biophysics had been restricted methodologically to individual biopolymers (e.g., proteins); however, living systems constitute themselves only through aggregates of their molecular components. To address the structure and function emerging from biopolymer aggregates, we have developed MDScope, which combines new algorithms and molecular graphics tools into a program which runs on parallel computers and can simulate efficiently biomolecular systems with up to 100,000 atoms. Sample systems studied include biological membranes and their complexes with proteins; DNA and its complexes with regulatory proteins; proteins forming muscle strands; proteins forming virus coats; and bioenergetic proteins. The group operates an extremely powerful network of workstations which function as a high performance parallel computer. We are also developing a theory of the motion of biopolymers, which uses numerical experiments, stochastic mathematics, and non-equilibrium statistical mechanics, to extend the time scale of biopolymer simulations by many orders of magnitude.