Theoretical Development and Modeling of Structural/ Environmental Effects in Electron Transfer Reactions

这项研究涉及最先进的理论化学的发展和应用，以有效地计算涉及溶剂和离子物种的复杂体系的量子力学观察值。回答涉及溶剂和离子物种的复杂分子系统的问题的能力将显著提高生物有机和药物化学领域的水平。有两个困难阻碍了实现这一目标的进展。第一个问题是无法有效地计算足够大的系统，使之对广泛的基本生物过程感兴趣。第二个问题是将有意义的溶剂效应描述与量子力学计算相结合的问题。这项研究的目的是：1)开发在量子力学计算中包含溶剂效应的准确模型，2)在实验研究的电子转移反应中测试这些模型。互动活动的主要领域包括：1)正在进行的理论化学研究；2)教授研究生水平的计算化学课程。(这门课程将是加州大学圣迭戈分校化学课程的新增加，因此将是一门概述课程，以激发教职员工和学生对这门学科的兴趣。未来的目标包括扩展该课程，允许开发学生发起的项目，并使学位要求与现有的化学课程相协调。)以及3)提供研讨会课程(开放论坛-非正式教学)，其中包括加州大学圣迭戈分校每周为期一个季度的研讨会系列，将邀请与化学相关的各个领域(学术和工业)的女科学家发表演讲。

This research involves the development and application of state-of- the-art theoretical chemistry to effectively calculate quantum mechanical observables for complex systems involving solvent and ionic species. The ability to answer questions involving complex molecular systems that involve solvent and ionic species will significantly enhance the fields of bioorganic and medicinal chemistry. Two difficulties have impeded progress towards this goal. The first has been the inability to calculate efficiently systems of sufficient size to be of interest to a broad range of fundamental biological processes. The second has been the problem of coupling a meaningful description of the effects of solvent to a quantum mechanical calculation. This research aims to 1) develop accurate models for the inclusion of solvent effects in quantum mechanical calculations, and 2) test such models on an experimentally studied electron transfer reaction. Principle areas targeted for interactive activities include: 1) research being carried out in theoretical chemistry; 2) teaching a graduate-level computational chemistry course. (This course will be a new addition to the chemistry curriculum at UCSD and as such will be an overview course to pique interest in the subject among faculty and students. Future goals include expansion of the course to allow student initiated projects to be developed and formalization of the degree requirements in harmony with the existing chemistry curriculum.); and 3) offering a seminar course (open forum - informal instruction) involving a weekly seminar series for one quarter at UCSD in which women scientists in various chemistry-related fields (academic and industrial), will be invited to give talks.