Facility Reconfiguration for Computational Chemistry in Research and Teaching

计算化学研究和教学的设施改造

• 批准号: 0233882
• 负责人: Judith Klinman
• 金额: $ 14万
• 依托单位: University of California-Berkeley
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-03-01 至 2006-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0233882&HistoricalAwards=false
• 关键词: Facility; Reconfiguration; Computational; Chemistry; Research

With support from the Chemistry Research Instrumentation and Facilities (CRIF) Program, the Department of Chemistry at the University of California in Berkeley will upgrade its computational chemistry facility. This equipment will enhance research in a number of areas including the study of reaction mechanisms and dynamics, structural biology, spectroscopy, enzyme catalysis, coordination chemistry and environmental chemistry. The reconfiguration of this facility is also tied to a curriculum development initiative, e.g., the faculty will offer in-facility mini courses, and the equipment will be used in modern computational and molecular modeling methods in undergraduate and graduate courses. 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 environmental chemistry.

在化学研究仪器和设施（CRIF）计划的支持下，位于伯克利的加州大学化学系将升级其计算化学设施。这一设备将加强若干领域的研究，包括研究反应机制和动力学、结构生物学、光谱学、酶催化、配位化学和环境化学。 这一设施的重新配置还与课程开发倡议相联系，例如，该学院将提供设施内的迷你课程，这些设备将用于本科生和研究生课程的现代计算和分子建模方法。 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，包括生物化学和环境化学。