Network Models for Understanding Biomolecular Systems Dynamics and Allostery

Ivet Bahar
University of Pittsburgh

Elastic network models have been broadly used in recent years, in conjunction with normal mode analysis, for understanding the collective dynamics of biomolecular systems (Bahar & Rader, 2006). A major utility of these models is to provide a simple, but physically meaningful, description of the types of cooperative motions that are accessible under equilibrium conditions, which have been shown in numerous applications to be relevant to biological functional mechanisms. Such motions involve time and length scales much beyond the range of conventional molecular simulations, and necessitate coarse-grained, yet physically plausible, models and methods. In addition to equilibrium dynamics, network models provide a useful tool for examining the mechanisms of allosteric communication in supramolecular systems, as well as the paths of efficient communication between functional sites. Recent advances in elucidating the cooperative dynamics and allosteric communication in complex structures will be presented, along with the application to GroEL-GroES to illustrate the utility of the methodology (Chennubhotla & Bahar, 2006).


Back to Workshop IV: Systems Biology and Molecular Modeling