Controlling the flow of energy transduction through a protein medium via rational design

通过这个奖项，化学学部的生命过程化学项目将资助耶鲁大学的Corey J. Wilson教授对蛋白质介导的能量转导反应进行严格的研究。蛋白质系统中的能量转导过程可能是由“天线”分子对光子的吸收引起的，该分子将光能引导到激发态。受激电子的命运取决于许多因素，生产反应通常导致电子通过蛋白质转移或能量转移。这些反应对光合作用和细胞呼吸等生命过程至关重要。因此，该项目的长期目标是利用合理的蛋白质设计方法来理解自然系统中控制能量转导的原理，这将使新型生物电子设备的开发成为可能（例如，用于商业用途的能量收集涂料作为下一代太阳能生产）。这种追求将使研究生和本科生获得高级计算建模和实验光化学方法的专门训练。将特别努力招募传统上在STEM中代表性不足的群体的成员作为研究团队的一部分。本研究将通过计算建模和互补实验来完成，以区分耦合矩阵在电子转移和能量转移中的作用，并利用这些知识为未来的第二代设计开发新的评分函数。工作假设是，通过蛋白质的能量转导速率可以通过对中间介质的战略性重新设计来控制，并且可以优化电子转移（EleT）或能量转移（EngT）反应。因此，本项目的目标是开发和实验测试计算设计策略，使我们能够通过重新设计途径来控制能量转导的速率，并区分let和EngT反应。原则上，修改let电子耦合矩阵和EngT桥可以实现能量转导速率的调谐和控制。

With this award, the Chemistry of Life Processes Program in the Chemistry Division is funding Professor Corey J. Wilson of Yale University to conduct a rigorous study of protein-mediated energy transduction reactions. The process of energy transduction in protein systems is may be initiated by absorption of a photon by an "antenna" molecule, that channels that light energy into the attainment of an excited electronic state. The fate of the excited electron depends on a number of factors and productive reactions typically result in electron transfer or energy transfer through the protein. These reactions are essential to life-processes such as photosynthesis and cellular respiration. Accordingly, the long-term goal of this project is to leverage rational protein design methods to understand the principles that govern energy transduction in natural systems, which will enable the development of novel bio-electronic devices (e.g., energy harvesting paints for commercial uses as next generation solar energy production). This pursuit will allow graduate and undergraduate students to acquire specialized training both in advanced computational modeling and experimental photochemical methods. A particular effort willl be made to recruit members of groups traditionally underrepresented in STEM as part of the research team.This study will be accomplished with the use computational modeling and complementary experimentation to draw distinctions between the role of the coupling matrix in electron transfer versus energy transfer and to leverage this knowledge to develop new scoring functions for second generation designs in future work. The working hypothesis is the rate of energy transduction through a protein can be controlled via the strategic redesign of the intervening medium and can be optimized for electron transfer (EleT) or energy transfer (EngT) reactions. Accordingly, the goal of this project is to develop and experimentally test computational design strategies that will enable us to control the rate of energy transduction via pathway redesign with distinction for EleT and EngT reactions. In principle, modification of the EleT electronic coupling matrix and EngT bridge can result in tuning of and control over the rate of energy transduction.