The 970th IMS colloquium

Seminar & Events Detail

Lecture Title	Molecular simulations in the era of AI and exascale computing
Date	Monday 28 August 2023 16:00 to 17:30
Lecturer	Prof. Gerhard Hummer (Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Frankfurt am Main, Germany)
Place	IMS Research Building Room 201
Summary	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.
Contact	Kei-ichi Okazaki (Department of Theoretical and Computational Molecular Science) Hikaru Kuramochi & Yasutomo Segawa （IMS colloquium FY2023 committee）

Awards & Honors International collaboration