Integration of Computer Simulation and Neutron Scattering in the Characterization of Protein Dynamics.

点击翻译按钮获取中文摘要

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).Motions in and between proteins play key roles in the functioning of the cell. This project will provide a framework for understanding functional protein dynamics by integrating high-performance computer simulation with dynamic neutron scattering experiments on the Spallation Neutron Source at Oak Ridge National Laboratory. The complexity of biological systems is such that optimal use of next-generation neutron sources in biology will require judicious computer simulation analysis. Computational methods will be developed for obtaining simplified descriptions of protein dynamics from simulation that are suitable for direct interpretation of neutron scattering experiments designed to detect motions. Further, neutron experiments will be combined with simulation so as to probe motions between protein molecules in crystals. The research combines concepts in physics, chemistry, biophysics, structural biology and computer science to employ simulation as a stepping stone between experiments on biomolecular systems and simplified physical descriptions.This project involves a strong graduate and undergraduate teaching component in a highly international research group, and will provide tools for general use by the neutron and biosimulation communities. Outreach activities will include lectures in the local community and web-based press articles. A number of applied scientific disciplines will benefit from the research in that a physical understanding of protein dynamics is a prerequisite for the rational design of biofuels, bionanomaterials, catalysts for environmental science and other useful systems.