Purchase of a Computer

密西西比州立大学化学系 将使用化学研究仪器奖 帮助获得中程计算设施的计划。 的 化学研究领域将得到加强， 收购包括以下内容：1.的理论研究 分子结构和反应性。 拟议研究 包括软件开发，精确的从头开始研究， 构象问题和弱相互作用，以及 溶剂化效应的半经验研究和大型 有机金属体系 2.表面分析。 光谱 表面色谱的研究将随着 分子模拟计算 3.构象分析 使用NMR。 分子模拟计算将用于 生成维生素B12的三维结构， 衍生物和神经肽。 %%% 现代化学研究的计算需求要求 避免浪费的适当计算系统 通过平衡各种计算瓶颈 单个工作站、网络、硬件的功能 以及软件维护、支持人员和培训 计算化学领域。 许多新的见解， 化学反应的动力学可以通过 理论研究与使用小型超级计算机时， 实验数据是不可访问的。

The Department of Chemistry at Mississippi State University will use this award from the Chemical Research Instrumentation Program to help acquire a medium-range computing facility. The areas of chemical research that will be enhanced by the acquisition include the following: 1. Theoretical Studies of Molecular Structure and Reactivity. The proposed research includes software development, accurate ab initio studies of conformational problems and weak interactions, and semiempirical studies of solvation effects and large organometallic systems. 2. Surface Analysis. Spectroscopic studies of chromatographic of surfaces will be augumented with molecular modeling calculations. 3. Conformational Analysis using NMR. Molecular modeling calculations will be used to generate three-dimensional structures of vitamin B12 derivatives and neuropeptides from NMR-data. %%% The computational demands of modern chemical research require the proper computing system that would avoid wasteful bottlenecks by balancing a variety of computational capabilities with individual workstations, networks, hardware and software maintenance, support personnel and training in all areas of computational chemistry. Many new insights into kinetics of chemical reactions can be developed through theoretical studies with use of mini supercomputers when the experimental data are inaccessible.