Quantum chemical methods for studying photoinitiated processes in biological systems

研究生物系统中光引发过程的量子化学方法

• 批准号: 1213614
• 负责人: Spiridoula Matsika
• 金额: $ 41.1万
• 依托单位: Temple University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-07-15 至 2015-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1213614&HistoricalAwards=false
• 关键词: Quantum; chemical; methods; studying; photoinitiated

Spiridoula Matsika of Temple University is supported by an award from the Chemical Theory, Models and Computational Methods program in the Chemistry division to develop and use theoretical models to understand photo-initiated phenomena in biological systems. Matsika and her research group develop efficient quantum chemical methods for excited states and conical intersections, which are essential in studying photo-initiated processes. The proposed methods enhance the efficiency of multireference configuration interaction (MRCI) by using natural orbitals obtained from a high multiplicity state instead of the traditional multi-configurational orbitals. Initial results show that this approach reduces the computational cost significantly compared to traditional MRCI without loss of accuracy. Gradients are also being developed for this method. The effect of the environment is taken into account by a hybrid quantum mechanics/ molecular mechanics (QM/MM) method. When developed, the developed methods will be used to study photophysical and photochemical events in pi-stacked nucleobases. This work contributes to our understanding of how DNA interacts with UV radiation. Photo-initiated processes, a primary focus of this work, play an important role in photosynthesis, vision, and photochemical damage and repair in DNA. Matsika's research is very useful in studying photo-initiated processes in biological systems. The methodology will be implemented in publicly available computational software. Students from groups that are under-represented in the physical sciences and undergraduate students are an integral part of the PI's research team.

天普大学的 Spiridoula Matsika 获得化学系化学理论、模型和计算方法项目的奖项支持，致力于开发和使用理论模型来理解生物系统中的光引发现象。 Matsika 和她的研究小组开发了用于激发态和圆锥相交的有效量子化学方法，这对于研究光引发过程至关重要。所提出的方法通过使用从高多重态获得的自然轨道而不是传统的多配置轨道来提高多参考配置交互（MRCI）的效率。 初步结果表明，与传统 MRCI 相比，该方法显着降低了计算成本，且不损失准确性。也正在为这种方法开发梯度。通过混合量子力学/分子力学（QM/MM）方法考虑环境的影响。 开发完成后，所开发的方法将用于研究 pi 堆积核碱基中的光物理和光化学事件。这项工作有助于我们了解 DNA 如何与紫外线辐射相互作用。光引发过程是这项工作的主要焦点，它在光合作用、视觉以及 DNA 光化学损伤和修复中发挥着重要作用。 Matsika 的研究对于研究生物系统中的光引发过程非常有用。 该方法将在公开的计算软件中实施。 来自物理科学领域代表性不足的群体的学生和本科生是 PI 研究团队的重要组成部分。