Semiclassical and Quantum Methods for Chemical Reactions in Complex Systems

Yeshiva大学的Steven D.Schwartz得到了理论和计算化学项目颁发的奖项的支持，该奖项旨在开展复杂系统中量子/半经典混合化学方法的发展研究。施瓦茨还在开发一种近似的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。新开发的方法正被应用于几个系统，包括二氢叶酸还原酶蛋白质，这在生活在非常高温环境中的生物体中很常见。这项工作对我们理解复杂系统中的反应动力学产生了广泛的影响，特别是在生物学中。

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.