NSF Grand Challenge Application Group for Computational Biomolecular Design

大挑战应用小组竞赛为支持科学家和工程师组成的多学科团队提供了一种机制，以实现1992财政年度高性能计算和通信（HPCC）计划的目标。理想的提议不仅在科学上卓越，在科学和工程的关键领域具有潜在重大影响的集中问题，但也是科学和计算活动之间的重要相互作用，通常涉及数学，计算机或计算科学家；这将对正在研究的特定科学或工程问题领域或学科之外的高性能计算活动产生影响。Scott、McCammon、Glowinski和Pettitt的研究将解决几个问题，这些问题将使高性能计算能够解决生物分子设计中的关键问题。最明显的问题与使用先进计算机体系结构的困难有关。其次，需要新的算法（以数学和计算机科学为基础）和方法（以物理科学为基础）以合理的效率解决问题。最后，需要详细了解哪些类型的问题可以用大大改进的计算资源来处理，以指导和激发算法和软件的开发。推动计算研究的重大挑战问题包括应用于配体结合蛋白的热力学循环摄动理论和应用于蛋白质设计的泊松-波茨曼/布朗动力学。该奖项将支持博士后助理，研究生，并购买高性能计算系统。

The Grand Challenge Application Groups competition provides one mechanism for the support of multidiscipinary teams of scientists and engineers to meet the goals of the High Performance Computing and Communications (HPCC) Initiative in Fiscal Year 1992. The ideal proposal provided not only excellence in science: focussed problem with potential for substantial impact in a critical area of science and engineering) but also significant interactions between scientific and computational activities, usually involving mathematical, computer or computational scientists, that would have impact in high-performance computational activity beyond the specific scientific or engineering problem area(s) or discipline being studied. In the award to Scott, McCammon, Glowinski, and Pettitt, the research will resolve several issues that will enable high-performance computing to solve critical problems in biomolecular design. The most obvious problem relates to the difficulty in using advanced computer architectures. Secondly, new algorithms (mathematical and computer science-based) and methods (physical science-based) are needed to solve problems with reasonable efficiency. Finally, detailed understanding of what types of problems can be treated with vastly improved computing resources is needed to guide and provoke the development of both algorithms and software. The grand challenge problem motivating the computational research include thermodynamic cycle perturbation theory applied to ligand-binding proteins and Poisson-Botzman/Brownian dynamics applied to protein design. The award will support postdoctoral associates, graduate students, and the purchase of a high performance computing system.