蛋白–配体复合物的结构及其相互作用分子机制的虚拟仿真实验 项目的建设与教学实践——COVID-19肺炎疫情防控时期线上教学的案例

Construction and Teaching Practice of a Virtual-Reality Experimental Project on the Protein–Ligand Complex Structure and Their Interaction Mechanism:Online Case Teaching and Learning during the COVID-19 Pandemic

宏观世界和微观世界的尺度鸿沟使得人类无法用肉眼直接观察到微观结构,但化学研究者又必须基于微观结构解释物质的宏观性质,因此借助X射线衍射等仪器对微观结构进行表征是认识微观世界的重要手段。然而这些科学仪器普遍使用成本高昂、操作门槛高,且存在辐射污染的风险。这也成为了本科生学习和理解微观结构的最大障碍。我们本着“能实不虚、虚为实用、虚实结合”的建设理念,综合运用“数字化3D虚拟现实”等现代信息化技术,将微观世界中的蛋白–配体复合物的晶体学研究、蛋白–配体结合构象的理论精准预测的最新成果,与“结构化学课程群”中的基本理论知识有机结合、重组再造、由浅入深地合理设计、二次开发、转化为本虚拟仿真实验项目,旨在构建一个“有图有真相”的三维、立体、直观的蛋白–配体结构及其相互作用的研讨空间,引导学生进一步掌握化学学科的理论基础,培养学生的化学学科思维、学科表达及应用的能力与素养。

The scale gap between the macro world and the micro world makes it impossible to directly observe the micro-structure,but chemical researchers must elucidate the properties of macro matter based on the micro-structure.Therefore,characterizing the micro-structure through the X-ray diffraction and other instruments is an important means to understand the micro world.However,it is hard for undergraduates to learn and understand the microstructure by using these scientific instruments due to the high instrumental running cost,complicated operation procedure and radiation safety issue.By integrating the construction concept of“combination of reality and practice”,protein-ligand complexes crystallography research,the latest results of the theory of accurate prediction of ligand binding conformation,and the basic theoretical knowledge in the“Structural Chemistry Curriculum Group”,we developed this virtual simulation experimental project by using modern information technology such as“3D virtual reality”.This project will provide a useful method for the study of the theoretical foundation of chemistry,and development of thinking with chemical knowledge,scientific expression,and application abilities.