Computer for Research in Chemistry

理论化学的最新成就与改进 程序和更快的计算机已经产生了对仍然 更快的机器 经验丰富的用户希望解决更大的， 越来越多与实验相关的更大问题 化学家 同样，实验化学家，看到这些 结果，被迫成为新用户。 收购 最先进的计算机设备对现代化的 化学系，其教师正在进行前沿 research. 化学共享仪器计划（Chemistry Shared Instruments Program） 将被用来帮助获得一台研究用微型超级计算机。 此次收购将加强以下方面的研究活动 化学研究领域： 1)计算机辅助构效关系研究 使用Adapt的结构-性质关系 2)凝聚相分子动力学 3)量子化学随机游走 4)表面反应的分子动力学模拟 5)极性流体溶剂化的分子动力学模拟 6)离子束-固体相互作用 7)脱辅基细胞色素B-5在溶液中的结构 8)团簇动力学和成键 9)~（13）C NMR弛豫参数的预测 溶液中的多糖。

The recent successes of theoretical chemistry with improved programs and faster computers have generated the need for still faster machines. Experienced users wish to solve larger and larger problems of more and more relevance to the experimental chemist. Similarly, experimental chemists, seeing these results, are compelled to become new users. The acquisition of state-of-the-art computing equipment is essential to the modern chemistry department whose faculty are carrying out frontier research. This award from the Chemistry Shared Instrumentation Program will be used to help acquire a research mini-supercomputer. The acquisition will enhance research activity in the following areas of chemical research: 1) Computer-assisted studies of structure-activity and structure-property relationships using Adapt 2) Molecular dynamics in condensed phases 3) Quantum chemistry by random walk 4) Molecular dynamics simulations of surface reactions 5) Molecular dynamics simulations of solvation in polar fluids 6) Ion beam-solid interactions 7) The structure of apocytochrome b-5 in solution 8) Cluster dynamics and bonding 9) Predictions of carbon-13 NMR relaxation parameters for polysaccharides in solution.