Advanced scientific research and technological development increasingly rely on detailed descriptions of the underlying phenomena at higher resolutions, both spatially and temporally. Modern biochemical and biophysical research, in particular, has experienced tremendous progress over the last decade in this regard, for example, in structural determination and detailed molecular characterization of the proteins and nucleic acids as the main mediators of cellular and physiological processes key to human health and disease. Despite this progress, major gaps still exist in our understanding of the biological systems, primarily due to the fact that most of the experimental methods currently available offer a very limited view and lack, partially or in full, a dynamical description, a necessary element for our complete understanding of the molecules' structure and function.
In this talk, I will discuss recent computational and methodological advances developed in our lab and the latest results from employing such methodologies for a number of biomolecular systems. We use the example of membrane proteins for our discussion, which play central roles in cellular processes, such as signaling, cell adhesion, and active transport. In particular, we demonstrate the power of the newly developed methods in capturing large-scale molecular motions of a key class of membrane proteins, known as membrane transporters. These complex molecular machines constitute highly sophisticated, fine-tuned molecular pumps that efficiently couple various sources of cellular energy to transport a wide range of molecules across the membrane. We demonstrate how optimal pathways for large-scale structural transitions, as well as accurate free energies along these complex pathways, have been successfully obtained from these novel methodologies.
Emad Tajkhorshid received his Ph.D. from the University of Heidelberg in 2001. He is a professor of biochemistry, biophysics, and pharmacology. He is a full-time faculty member in the Theoretical and Computational Biophysics Group and leads the Computational Structural Biology and Molecular Biophysics research lab. His research seeks to characterize structural and dynamical properties of macromolecular systems that furnish their biological function.
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University of Illinois at Urbana-Champaign