Semiclassical and Quantum Methods for Chemical Reactions in Complex Systems

复杂系统中化学反应的半经典和量子方法

• 批准号: 0714118
• 负责人: Steven Schwartz
• 金额: $ 44万
• 依托单位: Yeshiva University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-07-15 至 2011-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0714118&HistoricalAwards=false
• 关键词: Semiclassical; Quantum; Methods; Chemical; Reactions

Steven D. Schwartz of Yeshiva University is supported by an award from the Theoretical and Computational Chemistry program to carry out research on the development of mixed quantum/semiclassical approaches to chemistry in complex systems. Schwartz is also developing an approximate quantum mechanical transition path sampling method, an approach based on the melding of classical transition path sampling techniques with the semiclassical centroid molecular dynamics technique. The newly developed methods are being applied to several systems including dihydrofolate reductase protein, common in organisms which live in very high temperature environments. The work is having a broad impact on our understanding of reaction dynamics in complex systems, particularly those in biology.

叶史瓦大学的史蒂文·D·施瓦茨 (Steven D. Schwartz) 获得理论和计算化学项目奖项的支持，开展复杂系统中混合量子/半经典化学方法开发的研究。施瓦茨还在开发一种近似量子力学跃迁路径采样方法，这种方法基于经典跃迁路径采样技术与半经典质心分子动力学技术的融合。新开发的方法正应用于包括二氢叶酸还原酶蛋白在内的多个系统，二氢叶酸还原酶蛋白常见于生活在高温环境中的生物体中。 这项工作对我们对复杂系统（尤其是生物学中的反应动力学）的理解产生了广泛的影响。