Invited Speakers

The lecture covered the latest approaches to applying data science to molecular simulation and functional materials research. Prof. Packwood presented a wide range of topics from protein docking screening methods, computational models for molecular aggregation on surfaces, MOF-based sensing, and new approaches combining quantum chemical calculations with data science for conductivity calculations. The presentation demonstrated the potential that the fusion of theory and data science brings to materials science.

This lecture presented the frontiers of protein crystallography. Prof. Ueno explained methods for direct observation of chemical reactions using protein crystals and efficient crystallization techniques for novel proteins that have been challenging to crystallize. Furthermore, innovative crystallization approaches for intrinsically disordered proteins (IDPs), which are typically difficult to crystallize due to their lack of stable tertiary structure, were discussed, demonstrating new developments in structural biology.

This lecture provided a comprehensive overview of the development and applications of Microcrystal Electron Diffraction (MicroED). Starting with the fundamental principles and instrumentation that enable structure determination from extremely small crystals that are challenging for conventional X-ray diffraction methods, Prof. Nannenga systematically explained data collection techniques and processing methods. Particular emphasis was placed on applications to small molecules, with numerous examples from pharmaceutical development and materials science research. This technique, which can obtain high-resolution structural information from crystals just a few nanometers in size, is recognized as a revolutionary technology that opens doors to structural analysis of many substances previously considered impossible to characterize.