Computational Center for Molecular Structure and Interactions

杰克逊州立大学（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项目。该中心由JSU化学系和物理系的教职员工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中心的地位。该中心将开展五个项目，重点研究高性能计算技术在化学、物理、分子生物学和技术领域的重要问题中的应用。这些项目的目标是预测新的碳和硅团簇的性质、金属纳米颗粒中的超快速载流子动力学、先进的耦合团簇方法的开发和应用、环糊精配合物的研究、酸酐、硫酸酐和几种循环系统的构象研究（结合NMR/计算方法），以及有关DNA构建块的结构和反应性的预测。中心的活动主要集中在进入最近批准的化学博士课程的研究生，以及来自HBCU和少数民族服务机构的本科生的讲座，研讨会，系列研讨会和研究暑期项目。中心的合作活动包括组织“计算化学当前趋势”和“南方计算化学学派”年度国际会议。

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.