若干蛋白质分子的取向测量的二维光谱理论研究

The dynamic structures of proteins are crucial for understanding their functions in expressions and processes. Two dimensional Ultraviolet (2DUV) spectroscopy is a powerful tool of exploring the conformation change during the dynamic processes of proteins. Aiming at the cutting-edge scientific questions of studies on protein structures, I am going to propose a theoretical study on the 2DUV spectroscopy of selective proteins (amyloid and membrane proteins) for their orientation measurement. This project will be conducted towards answering a fundamental question that how can we characterize the orientation change using 2DUV spectroscopy. It will integrate the state-of-art methodology in quantum chemistry and molecular dynamic simulation for high level spectroscopy simulation. It will utilize a QM/MM approach to realize sophisticated spectroscopy simulation for protein systems. The simulated spectroscopy will be associated with the orientation change of selective proteins caused by their specific process under specific conditions. It is expected that the 2DUV spectroscopy study in this project can promote the relevant experimental study on the protein orientation and dynamics to understand better about their functions.

蛋白质分子在功能表达和过程中的动态结构是蛋白质结构研究的重要组成部分。二维紫外光谱(2DUV)发展为探测蛋白质分子动态过程的构象变化的有力工具。立足蛋白质结构研究的前沿问题，申请人计划开展对若干重要蛋白质分子（淀粉样蛋白和膜蛋白）的取向测量的二维紫外光谱理论研究。项目将从如何用二维紫外光谱表征蛋白质结构取向变化这一问题出发，整合量子化学和分子动力学计算方法的前沿成果，运用QM/MM计算及光谱模拟软件模拟蛋白质分子的二维紫外光谱，发掘重要蛋白在特定环境中取向变化与其功能的关系。

蛋白质光谱是表征其结构信息特别是动态构象变化的重要手段。本项目以蛋白质紫外和红外光谱的快速预测为主要研究目标，从肽键单元的紫外和红外响应出发，运用机器学习方法在几何构型特征与谱学响应特征之间建立关联，再联合模型哈密顿量方法，分别成功预测了多个蛋白质分子的紫外和红外光谱，并且计算一个结构光谱的时间比常规的量子化学计算方案提升了三到四个数量级。研究结果，为发展蛋白质分子多维谱学的机器学习模拟方案奠定了坚实的理论框架和基础，也将有力支持实验谱学对蛋白质动态结构的表征。

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