Acquisition of a Computer

化学研究仪器项目的这一奖项将允许位于大学公园的宾夕法尼亚州立大学化学系获得一个迷你超级级计算机系统。将进行的研究包括：蛋白质晶体结构，溶剂化的分子动力学模拟，随机游走的量子化学，大分子结构和功能的计算机模拟，表面反应的分子动力学模拟，分子液体和物理吸附层的模拟和使用ADTER计算机软件系统的结构-性质和结构-活性关系的计算机辅助研究现代化学研究的计算需求需要适当的计算系统，通过平衡各种计算能力与单个工作站、网络、硬件和软件维护、支持人员和计算化学所有领域的培训，避免浪费的瓶颈。在无法获得实验数据的情况下，可以利用微型超级计算机进行理论研究，从而对化学反应动力学有许多新的见解。此外，最具成本效益的计算机是迷你超级计算机。

This award from the Chemistry Research Instrumentation Program will allow the Department of Chemistry at Pennsylvania State University at University Park to acquire a mini-super class computer system. The research studies to be performed include the following: Protein Crystal Structures, Molecular Dynamics Simulations of Solvation, Quantum Chemistry by Random Walk, Computer Simulation of Macromolecular Structure and Function, Molecular Dynamics Simulations of Surface Reactions, Simulations of Molecular Liquids and Physisorbed Layers and Computer-Assisted Studies of Structure-Property and Structure-Activity Relationships Using the ADAPT computer software system. 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 the kinetics of chemical reactions can be developed through theoretical studies with use of mini-supercomputers when the experimental data are inaccessible. In addition, the most cost-effective computers are the mini-supercomputers.