The 221st R-CCS Cafe - part 1

My current research theme is to build a next-generation drug discovery platform that takes into account the "softness" of biomolecules. I hope that this new platform will contribute to the rational and efficient creation of new drugs while reducing R&D costs. In order to clarify the multi-conformational state of biomolecules, I am focusing on single-particle structural analysis (SPA) experiments. In conventional SPA experiments, the average structure of the major conformations is constructed from a large number of experimental images. On the other hand, a new scheme called template-matching method uses the concept of data assimilation and AI techniques to estimate plausible structural model with a high-resolution from each noisy experimental image. In this seminar, I would like to give an overview of my research and current efforts to develop an integrated workflow to evaluate the multi-conformational states of biomolecules using supercomputer Fugaku.