Computer for Research in Chemistry

随着程序的改进和计算机速度的提高，理论化学最近取得了成功，这就产生了对速度更快的机器的需求。有经验的用户希望解决与实验化学家越来越相关的越来越大的问题。同样，实验化学家看到这些结果，也被迫成为新的使用者。购买最先进的计算设备对现代化学系至关重要，该系的教员正在开展前沿研究。化学共享仪器计划的这一奖项将用于帮助获得一台研究用的迷你超级计算机。此次收购将加强以下化学研究领域的研究活动：1)使用Adapt对结构-活性和结构-性质关系进行计算机辅助研究2)凝聚相中的分子动力学3)随机游走的量子化学4)表面反应的分子动力学模拟5)极性流体中溶剂化的分子动力学模拟6)离子束-固体相互作用7)溶液中凋亡素b-5的结构；8)簇动力学和成键；9)预测溶液中多糖的~(13)C核磁共振驰豫参数。

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.