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

该奖项是根据2009年美国复苏和再投资法案（公法111-5）资助的。蛋白质内部和蛋白质之间的运动在细胞的功能中起着关键作用。该项目将通过将高性能计算机模拟与橡树岭国家实验室的Sputter中子源上的动态中子散射实验相结合，为理解功能蛋白质动力学提供一个框架。生物系统的复杂性是这样的，下一代中子源在生物学中的最佳使用将需要明智的计算机模拟分析。将开发计算方法，用于从模拟中获得蛋白质动力学的简化描述，这些模拟适合于直接解释旨在检测运动的中子散射实验。此外，中子实验将与模拟相结合，以探测晶体中蛋白质分子之间的运动。该研究结合了物理学、化学、生物物理学、结构生物学和计算机科学的概念，采用模拟作为生物分子系统实验和简化物理描述之间的垫脚石。该项目涉及一个高度国际化的研究小组中强大的研究生和本科生教学组成部分，并将为中子和生物模拟社区提供通用工具。外联活动将包括在当地社区举办讲座和在网上发表新闻文章。一些应用科学学科将从研究中受益，因为对蛋白质动力学的物理理解是合理设计生物燃料、生物纳米材料、环境科学催化剂和其他有用系统的先决条件。

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.