Computational Center for Macromolecular Structure

对大分子结构认识的重大进展 直接来自于计算和计算机的进步 图形和方法的发展， 收集X射线晶体学数据。 这个奖项将 支持合作努力，以解决重大问题， 晶体学精修和计算机图形分析 使用组合的独特资源的大分子结构 圣地亚哥超级计算机中心（SDSC） 加州大学圣地亚哥分校（UCSD）和研究 斯克里普斯诊所研究所（RISC） 每个机构都有 在晶体学、分子生物学、 动力学、图形学和计算。 在晶体学中， 小组希望减少改进结构所需的时间 从几年到几个月，并大大提高准确性， 的细化。 紧耦合超级计算机计算 关于CRAY用可视化的一个图形上的计算 工作站将允许设计和测试新的分子 建模算法 算法设计将被驱动和测试 具体的结构问题，需要分析 折叠、形状、柔性和静电力，以及 相互作用复合物的预测。 该项目将 提供一套集成的软件工具， 结构测定和精细化的进展， 结构解释、建模和设计。 的意图 是开发一种可以广泛使用的设施， 整个科学界。 这个项目应该有 对高效使用超级计算机计算产生重大影响 用于结构分子生物学和分子图形学。

Major advances in the understanding of macromolecular structure have come directly from advances in computation and computer graphics and from the development of methods that have enhanced collection of X-ray crystallographic data. This award will support a collaborative effort to solve major problems in crystallographic refinement and computer graphics analysis of macromolecular structure using the combined unique resources available at the San Diego Supercomputer Center (SDSC), the University of California at San Diego (UCSD), and the Research Institute of Scripps Clinic (RISC). Each institution has outstanding strengths in aspects of crystallography, molecular dynamics, graphics, and computation. In Crystallography, the group expects to decrease the time required to refine a structure from years to months, and to substantially improve the accuracy of the refinement. Tightly coupling supercomputer calculations on the CRAY with visualization of the calculation on a graphics workstation will allow the design and testing of novel molecular modeling algorithms. Algorithm design will be driven and tested by specific structural problems requiring the analysis of folding, shape, flexibility, and electrostatic forces as well as the prediction of interaction complexes. This project will provide a set of integrated software tools that will result in advances in structure determination and refinement, and in structural interpretation, modeling, and design. The intention is to develop a facility that can be widely used by the scientific community as a whole. This project should have a major impact on the efficient use of supercomputer calculations for structural molecular biology and molecular graphics.