EAGER: Requisite lifetimes for coherent transition pathways in electron transfer flavoprotein: a quantum biology approach

现代科学的一大挑战是弥合原子和细胞层面的现象之间的差距，这些现象会影响生命系统的结果。这一挑战的一个潜在的变革性方面是量子生物学：理解量子属性如何在生物功能中发挥支配作用。这个项目的首要目标是寻求将量子生物学的理论驱动的预测应用于细胞功能的多尺度整合。这个跨学科的团队建议使用前沿的计算和建模技术与先进的磁共振技术相结合，来探索电子转移黄素蛋白(ETF)的生化活性中的量子相干路径，该ETF控制着活性氧物种(ROS)的产生。ROS是一种高度活性的物种，它在细胞内的积聚会导致损伤和最终的细胞死亡。该项目旨在使用计算和实验方法，对ETF中量子相干的必要寿命及其在ROS生产中的作用提供开创性的见解。将持久的量子效应与细胞行为联系起来，架起了原子和细胞层面的桥梁。该项目致力于挑战关于教育和研究方法的基本假设的研究，旨在实现超越多学科方法的范式转变，使下一代学生获得教育和接触量子研究的方式。研究人员和学生将发展必要的技能，以加速和整合新知识，使研究汇聚在量子生物学的新兴前沿。该项目旨在连接广泛的时空尺度，从分子水平的快速动力学到大分子水平的逐渐产生ROS。该项目还专注于细胞氧化还原生物学中的一个新的量子生物学领域：还原黄素酶激活分子氧，其中活性氧物种的产生可以明显地用量子现象来描述。这项研究还包括发展量子最优控制的数学基础，最终目的是以庞特里亚金最大值原理的形式证明最优性条件。该项目得到了生物科学局分子和细胞生物科学部分子生物物理学分部的支持。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

One of the great challenges of modern science is to bridge the gap between atomic and cellular level phenomena that affect outcomes in living systems. A potentially transformational facet of this challenge is Quantum Biology: understanding how quantum properties play governing roles in biological functions. The overarching goal of this project seeks to apply theory-driven predictions of Quantum Biology for multi-scale integration of cellular function. The inter-disciplinary team proposes to use front-edge computational and modelling techniques in synergy with advanced magnetic resonance techniques to probe quantum coherent pathways in the biochemical activity of electron transfer flavoprotein (ETF) that controls the production of reactive oxygen species (ROS). ROS is a highly reactive species and its buildup in cell causes damages and eventual cell death. The project aims to use computational and experimental approaches to provide ground-breaking insights into the requisite lifetimes for quantum coherence in ETF and its role in ROS production. Connecting persistent quantum effects to cellular behaviors bridge the atomic and cellular levels. The project pursues research that challenges fundamental assumptions about educational and research approaches and aims to achieve a paradigm shift beyond multidisciplinary approaches in the way the next generation of students are educated and introduced to quantum research. Researchers and students will develop necessary skills to accelerate and integrate new knowledge to converge research at the emerging frontier of Quantum Biology.The project aims to connect broad spatio-temporal scales, from rapid dynamics at the molecular level to gradual ROS production at the macromolecular level. The project also focuses on a novel Quantum Biology area in cell redox biology: the activation of molecular oxygen by reduced flavoenzymes, where the production of reactive oxygen species can be described by manifestly quantum phenomena. Also included in this research is the development of the mathematical foundation of quantum optimal control with the ultimate goal of proving optimality condition in the form of Pontryagin’s maximum principle. This project is supported by the Molecular Biophysics cluster of the Molecular and Cellular Biosciences Division in the Directorate for Biological Sciences.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.