Abstract:

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.

Key words: Virtual-reality experimental project, Structural chemistry curriculum group, 3D virtual reality, Protein-ligand complexes, Crystal structure, Interactional mechanism