Acquisition of Large-scale Parallel Computational Resources for Biological and Materials Modeling

在主要研究仪器（MRI）计划的支持下，纽约大学化学系将获得用于生物和材料建模的大规模并行计算资源。这一设备将加强若干领域的研究，其中包括：a）将新的构象取样工具应用于蛋白质结构预测; B）DNA聚合酶机制的建模; c）金属酶机制的研究; d）蛋白质-配体结合的分析; e）超分子复合物中氢键动力学的精确处理; f）质子交换膜的材料设计; g）新RNA的计算辅助设计;和h）线性缩放电子结构算法的开发。 一组快速、现代化的计算机工作站对于满足活跃的研究部门的计算需求至关重要。这样的“计算机网络”也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，并支持并行处理的最先进应用的研究。这些研究将在许多领域产生重大影响，包括生物化学和材料科学。

With support from the Major Research Instrumentation (MRI) Program, the Department of Chemistry at New York University will acquire large-scale parallel computational resources for biological and materials modeling. This equipment will enhance research in a number of areas including a) the application of novel conformational sampling tools to protein structure prediction; b) modeling of DNA polymerase mechanisms; c) studies of metalloenzyme mechanisms; d) analysis of protein-ligand binding; e) accurate treatment of hydrogen-bond dynamics in supramolecular complexes; f) materials design for proton-exchange membranes; g) computationally aided design of novel RNAs; and h) development of linear scaling electronic structure algorithms. A cluster of fast, modern computer workstations is vital to serving the computing needs of active research departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. These studies will have a significant impact in a wide number of areas, including biochemistry and materials science.