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.

Temple University的Spiridoula Matsika得到了化学理论，模型和计算方法计划的奖项，用于开发和使用理论模型，以了解生物系统中的光引发现象。 Matsika和她的研究小组为激发态和圆锥形交集开发了有效的量子化学方法，这对于研究照片发射过程至关重要。所提出的方法通过使用从高多样性状态而不是传统的多配置轨道获得的天然轨道来提高多方面构型相互作用（MRCI）的效率。 初始结果表明，与传统的MRCI相比，这种方法可显着降低计算成本，而不会丧失准确性。该方法也正在开发梯度。通过混合量子力学/分子力学（QM/ mm）方法考虑了环境的效果。 开发后，开发的方法将用于研究PI堆叠的核碱基中的光物理和光化学事件。这项工作有助于我们理解DNA如何与UV辐射相互作用。照片发射过程是这项工作的主要重点，在DNA中的光合作用，视觉和光化学损伤和修复中起着重要作用。 Matsika的研究对于研究生物系统中的照片发射过程非常有用。 该方法将在公开可用的计算软件中实施。 来自物理科学和本科生的人数不足的小组的学生是PI研究团队不可或缺的一部分。