CAREER: Theoretical studies of the relationship between the molecular structure and the mechanical properties of single protein molecules

University Of Texas At Austin, Austin TX

Investigators

Abstract

Prof. Dmitrii Makarov of the University of Texas is using theoretical and computational techniques to characterize the relationship between the molecular structure and mechanical properties of proteins. Multiscale methodologies are being implemented in which the free energy of a single protein domain is computed as a function of its extension. A Langevin approach is used to model domain unfolding and force-dependent unfolding rates are computed from transition state theory. The mechanical properties of spider capture silk is being studied and the simulation results compared with recent AFM experiments. This research has a broader impact in both biology and engineering. In addition to the interdisciplinary nature of the research itself, the PI is working to incorporate results of recent research, especially those from computational science, into undergraduate courses he is teaching.