Computational Center for Molecular Structure and Interactions

分子结构与相互作用计算中心

• 批准号: 0318519
• 负责人: Jerzy Leszczynski
• 金额: --
• 依托单位: Jackson State University
• 依托单位国家: 美国
• 项目类别: Cooperative Agreement
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-09-01 至 2008-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0318519&HistoricalAwards=false
• 关键词: Computational; Center; Molecular; Structure; Interactions

HRD - 0318519CREST Computational Center for Molecular Structure and InteractionsJackson State UniversityPI: Jerzy LeszczynskiJackson State University (JSU) will continue expanding research and educational programs in Computational Chemistry and Physics through continued operation of the CREST Computational Center for Molecular Structure and Interactions. Consisting of faculty members from the JSU Departments of Chemistry and Physics and a member from the Department of Chemistry at the University of California at Berkeley, the Center will maintain the status of a research center in high-performance computational studies. Five programs, focusing on the application of high-performance computational techniques to problems of importance for chemistry, physics, molecular biology, and technology will be carried out at the Center. These programs will target the prediction of such phenomena as properties of new carbon and silicon clusters, ultra fast carrier dynamics in metal nanoparticles, the development and application of advanced coupled-cluster methods, studies of cyclodextrin complexes, conformational studies of anhydrides, thioanhydrides, and several cyclic systems using combined NMR/computational methodologies, and predictions concerning the structures and reactivity of DNA building blocks.Center activities focus on graduate students entering the recently approved Ph.D. program in chemistry and on lectures, workshops, seminar series, and research summer programs for undergraduate students from HBCU and Minority-Serving institutions. Collaborative activities of the Center include the organization of annual international conferences on Current Trends in Computational Chemistry and Southern Schools on Computational Chemistry.

HRD -0318519 CREST分子结构和相互作用计算中心Jackson State UniversityPI：Jerzy Leszczynski Jackson州立大学（JSU）将通过CREST分子结构和相互作用计算中心的持续运作，继续扩大计算化学和物理学的研究和教育计划。 该中心由JSU化学和物理系的教师以及加州大学伯克利分校化学系的一名成员组成，将保持高性能计算研究研究中心的地位。 该中心将开展五个项目，重点是将高性能计算技术应用于化学，物理，分子生物学和技术的重要问题。这些计划将针对诸如新碳和硅簇的性质、金属纳米颗粒中的超快载体动力学、先进耦合簇方法的开发和应用、环糊精复合物的研究、酸酐、硫代酸酐的构象研究等现象进行预测。使用核磁共振/计算方法相结合的几种环状系统，和预测有关的结构和反应的DNA积木。中心的活动重点是研究生进入最近批准的博士学位。在化学课程和讲座，研讨会，系列研讨会，并从HBCU和少数民族服务机构的本科生研究暑期课程。 该中心的合作活动包括组织关于计算化学当前趋势的年度国际会议和关于计算化学的南方学校。