MINI-SUPERCOMPUTER

要求为小型超级级计算机装置提供经费，该装置将为生物化学和生物物理学领域的复杂计算创造便利的环境。所要求的设备由一个处理器（标量和矢量）组成，64mb的操作内存和4Gb的磁盘存储将与去年化学系通过美国国家科学基金会的资助和亚利桑那大学的大量捐款购买的CONVEX 210迷你超级计算机系统放在一起。新的迷你超级计算机单元将由生物化学系和化学系共享，并将促进大规模的生物相关计算。用这台计算机进行的研究将包括以下活动领域：开发更有利于处理多达100个电子的分子系统的量子化学从头算方法；元素生物过程的量子力学研究；生物分子各种物理和化学性质的理论建模；利用分子动力学和蒙特卡罗模拟确定气相和溶液中各种生物活性分子的结构和动力学行为；以及包括二维和三维核磁共振在内的各种实验界面。

Funding is requested for a mini-super class computer unit which will facilitate an environment for sophisticated calculations in the areas of biochemistry and biophysics. The requested equipment, which is comprised of a processor (both scalar and vector), 64 Mb operation memory and 4Gb disk storage will be put together with the CONVEX 210 mini-supercomputer systems which was purchased last year by the Chemistry Department through an NSF grant with a substantial contribution from the University of Arizona. The new mini-super computer unit will be shared by the Departments of Biochemistry and Chemistry and will foster large- scale, biologically related computing. The research studies to be performed with this computer will include the following areas of activity: development of quantum chemical ab-initio methods more conducive to the treatment of molecular systems with up to one hundred electrons; quantum mechanical studies of elemental biological processes; theoretical modeling of various physical and chemical properties of biomolecules; determination of structures and dynamical behavior of a wide range of biologically active molecules in the gas-phase and in solutions using molecular dynamics and Monte Carlo simulations; and various experimental interfaces including 2-D and 3-D NMR.