研究・研究者
研究会・セミナー
| 演 題 | Molecular simulations in the era of AI and exascale computing |
|---|---|
| 日 時 | 2023年08月28日(月) 16:00 より 17:30 まで |
| 講演者 | Prof. Gerhard Hummer (Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Frankfurt am Main, Germany) |
| 場 所 | 分子科学研究所 研究棟201 |
| 概 要 | Rapid growth in raw computing power and advances in artificial intelligence are ushering in a new era in biomolecular modeling and simulation. On the one hand, a massive expansion in aggregate computing allows us to tackle ever larger biomolecular systems; on the other hand, the development of sophisticated artificial intelligence frameworks provides critical support for the design, operation, and analysis of these simulations. In my presentation, I will showcase our efforts to tackle the triple challenges of system size, complexity, and time scale. I will highlight our push towards cell-scale molecular simulations with a focus on the nuclear pore complex scaffold and its FG-nucleoporin permeability barrier. I will also describe our efforts to develop a self-learning AI framework to manage molecular dynamics simulations autonomously, with the aim to resolve seconds-scale dynamics in microsecond-scale simulations and reveal the mechanisms of biomolecular self-assembly and function. |
| お問合せ先 | 岡崎圭一（理論・計算分子科学研究領域） 倉持 光、瀬川泰知（2023年度コロキウム委員） |
