Computational Center for Macromolecular Structure

在理解大分子结构方面的重大进展直接来自于计算和计算机图形学的进步，以及增强了X射线晶体数据收集的方法的发展。该奖项将支持一项合作努力，利用圣地亚哥超级计算机中心(SDSC)、加州大学圣地亚哥分校(UCSD)和斯克里普斯临床研究所(RISC)提供的独特资源，解决大分子结构的晶体细化和计算机图形分析方面的主要问题。每个机构在结晶学、分子动力学、图形学和计算方面都有突出的优势。在结晶学方面，该小组预计将把细化结构所需的时间从几年减少到几个月，并大幅提高细化的准确性。将Cray上的超级计算机计算与图形工作站上的计算可视化紧密结合，将允许设计和测试新的分子建模算法。算法设计将由特定的结构问题驱动和测试，这些问题需要分析折叠、形状、灵活性和静电力以及预测相互作用的复合体。该项目将提供一套综合软件工具，从而在结构确定和改进以及结构解释、建模和设计方面取得进展。其目的是开发一种可供整个科学界广泛使用的设施。这个项目应该对有效利用超级计算机计算结构分子生物学和分子图形学产生重大影响。

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.