Speaker: Lydia Kavraki , Department of Computer Science, Rice University
Modeling the Conformational Flexibility of Proteins
Abstract: The study of biomolecular interactions is key in understanding cell behavior and regulating cell function. Ideally, one would like to model the interaction of a receptor molecule (typically a protein) and a ligand molecule with sufficient accuracy to allow simulations that are consistent with existing experimental data and could be used to test hypotheses about receptor behavior.
We will present a novel framework for the in silico modeling of receptor-ligand interactions inspired by a robotics-engineering approach. We will show how to exploit robotics methods to analyze the conformational flexibility of receptors, to abstract biomolecular motion and to predict biomolecular interactions. The implications of our work to drug discovery will be discussed. Our research represents a new trend in computing which is the , development of algorithms for solving complex high-dimensional geometric problems arising in the physical world. We will highlight the challenges we face as well as the opportunities we have to impact molecular biology and medicine.
Short Bio: Lydia Kavraki is an Associate Professor of Computer Science at Rice University. She also holds a joint appointment with the Department of Bioengineering at Rice and the Department of Structural and Computational Biology and Molecular Biophysics at the Baylor College of Medicine. Kavraki received her Ph.D. from Stanford University. Her research interests are in bioinformatics, computational structural biology, physical algorithms, robotics, and geometric computing. A unifying theme in her work is the investigation of algorithms and system architectures for solving complex geometric problems arising in the physical world. She is the editor of one book and the author of more than seventy refereed publications. Kavraki has received the NSF CAREER award, an Alfred P. Sloan Research Fellowship, the Association for Computing Machinery Grace Murray Hopper Award for her work on probabilistic planning, the IEEE Robotics and Automation Society Early Career Award, was selected as one of world's top 100 young innovators by the MIT Technology Review magazine in 2002 and a Top 10 ~Brilliant' researcher by Popular Science in 2003. For more information on Kavraki's work visit http://www.cs.rice.edu/-kavraki.
Host (at NCSU): Franc Brglez, Computer Science