Biophysical Society Thematic Meeting | Hamburg 2022

Biophysics at the Dawn of Exascale Computers

Daily Schedule

Session III 13:30 – 13:45

Macromolecular Interactions I (Molecular Recognition) Rommie Amaro, University of California San Diego, USA, Chair

13:45 – 14:15

Adrian Mulholland, University of Bristol, United Kingdom Cloud-Enabled Dynamical Nonequilibrium Molecular Dynamics Simulations Reveal the Structural Basis for Allostery, Signal Propagation and Networks Involved in Evolution of Catalytic Activity Gerhard Hummer, Max Planck Institute, Germany Molecular Simulations in the Era of AI and Exascale Computing: Ready for Prime Time? Kumar Gaurav, Johannes Gutenberg University of Mainz, Germany* Molecular Recognition by Phase-Separated Condensates in Small RNA Biology

14:15 – 14:45

14:45 – 15:00

Coffee Break / Poster Session I

15:00 – 17:00

Foyer

Session IV 17:00 – 17:15

Bottom-Up Structure of Cells I (Soluble Complexes) Petra Fromme, Arizona State University, USA, Chair

17:15 – 17:45

Zaida Luthey-Schulten, University of Illinois at Urbana-Champaign, USA Simulating a Living Minimal Cell: An Integration of Experiment, Theory, and Simulation Josh Vermaas, Michigan State University, USA* Tracking Photosynthetic Reactant and Product Diffusion Across Cyanobacterial Carboxysomes on Exascale Computing Platforms Arvind Ramanathan, Argonne National Laboratory, USA* Visualizing the SARS-COV-2 Replication Transcription Complex with AI-Driven Adaptive Multiscale Simulations Macromolecular Interactions II (Protein-Ligand Interactions) Gregory A. Voth , University of Chicago, USA, Chair Tamara Bidone, University of Utah, USA* Structure and Function of Integrin: From Molecular Dynamics to Adhesion Assembly Greg Bowman, Washington University, USA A First Glimpse of Exascale Computing with Folding@Home Vytautas Gapsys, Max Planck Institute, Germany* Large Scale Protein-Ligand Binding Free Energy Calculations in the Cloud and HPC Centers Registration/Information

17:45 – 18:15

18:15 – 18:30

Wednesday, May 18, 2022 8:30 – 18:30

Foyer

Session V

09:00 – 09:15

09:15 – 09:45

09:45 – 10:15

10:15 – 10:30

Coffee Break

10:30 – 11:00

Foyer

Session VI 11:00 – 11:15

Dissection of Allosteric Pathways II (Kinetics of Allostery) Arwen Pearson, University of Hamburg, Germany, Chair

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