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分子结构和互动计算中心Jackson State Justricespi：Jerzy Leszczynskijackson州立大学（JSU）将继续通过分子结构和相互作用的CREST计算中心的持续运行来扩大计算化学和物理学中的研究和教育计划。 该中心由JSU化学和物理学系的教职员工以及来自加州大学伯克利分校化学系的成员，该中心将保持研究中心的地位高性能计算研究。 五个计划的重点是将高性能计算技术应用于对化学，物理，分子生物学和技术的重要性问题。这些程序将针对预测诸如新碳和硅簇的特性，金属纳米颗粒中的超快速载体动力学，高级耦合群集方法的开发和应用，循环性簇络合物的研究，使用静脉疾病的构象研究，以及几个环境的构型和计算方法，以及构型的构型研究，以及组合的NMR/计算方法， DNA构建块。中心活动的重点是进入最近批准的博士学位的研究生。针对来自HBCU和少数派服务机构的本科生的化学和讲座，研讨会，研讨会系列和研究夏季计划的计划。 该中心的合作活动包括组织有关计算化学和南方学校的当前趋势的年度国际会议。