Oak Ridge National Laboratory

Physics Division

Physics Division Seminars

Physics Division Seminars bring us speakers on a variety of physics related subjects. Usually these are held in the Building 6008 large Conference Room, at 3:00 pm on the chosen day, but times and locations may vary. For more information, contact our seminar chairman,

Alfredo Galindo-Uribarri
Tel (Office): (865) 574-6124  (FAX): (865) 574-1268


Thu., December 13, 2007, at 3:00 p.m. (refreshments at 2:40 p.m.)

Protein Physics: Roaming Energy Landscapes with Neutrons and Computer Simulation

Jeremy C. Smith, UT/ORNL Center for Molecular Biophysics
Building 6008 Conference Room

The combination of neutron scattering with high-performance computer simulation and analytical models yields a mine of information on the physics of protein energy landscapes. We examine the dynamics incipient at the glass transition within proteins and reveal a similar transition in protein:protein interactions. The first atomic-detail calculation of the lattice dynamics of a protein crystal is presented. Solvent-driven internal protein motions and protein folding thermodynamics are described. Pressure-temperature simulations demonstrate how an invariant description of protein energy landscapes should be subsumed by a fluctuating picture and how this may have repercussions for the mechanisms of energy dissipation during biological function. Networks of functional pathways over protein energy hypersurfaces are determined. Prospects are discussed for integrating atomic-detail and coarse-grained petascale simulation on the ORNL Jaguar XT4 with facilities at the Spallation Neutron Source so as to reach a deeper understanding of the physics that drives biological structure and function.