Acquisition of Computers and Software for Molecular Modeling

这份来自学术研究基础设施（ARI）项目的奖金将帮助乔治城大学化学系获得一个计算机系统。这种设备将加强若干领域的研究，包括：(1)导电聚合物的电子结构和振动谱的分子建模(2)Conus多肽中核磁共振化学位移和位移张量的理论研究(3)有组织介质中的分子建模(4)多金属氧酸盐与生物分子相互作用的建模(5)手性过渡金属烯酸酯配合物形成的立体选择性，以及(6)自由基识别的新方法。现代计算机工作站是满足化学部门计算需求的新途径。这样的“计算机网络”还可以作为新的理论代码和算法的开发环境，提供最先进的图形和可视化设施，并支持最先进的并行处理应用的研究。

This award from the Academic Research Infrastructure (ARI) Program will assist the Department of Chemistry at Georgetown University acquire a computer system. This equipment will enhance research in a number of areas including the following: (1) molecular modeling of the electronic structure and vibrational spectra of conducting polymers (2) theoretical studies of NMR chemical shifts and shift tensors in Conus peptides (3) molecular modeling in organized media (4) modeling interactions of polyoxometalates with biomolecules (5) stereoselectivity in the formation of chiral transition metal-enolate complexes, and (6) new approach to identification of free radicals A workstation network of fast , modern computer workstations is a new way to satisfy the computing needs of chemistry departments. Such a `computer network` also serves as a development environment for new theoretical codes and algorithms, provides state-of-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing.