Biophysical Society Thematic Meeting | Hamburg 2022

Biophysics at the Dawn of Exascale Computers

Welcome Letter

May 2022

Dear Colleagues, We would like to welcome you to the Biophysical Society Thematic Meeting, Biophysics at the Dawn of Exascale Computers , co-sponsored by Arizona State University, University of Florida, Chicago Center for Theoretical Chemistry and Université Franco-Allemande Deutsch- Französische Hochschule. These Thematic Meetings are an opportunity for scientists who might not normally meet together to gather and exchange ideas in different locations around the world. Previous Thematic Meetings have been held in Brazil, Canada, China, France, India, Ireland, Peru, Poland, South Africa, and South Korea, to name a few. Future meetings are scheduled for Sweden, England, Malaysia, Argentina, and Greece. Our meeting is aimed at bringing together biophysicists to share their perspective on the application of large-scale computations for solving a diverse range of biological problems. Notably, modalities deployed on today’s computing resources capture events on scales ranging from small molecules to molecular motors, up to the chemical machinery of an entire cell. Growing from the peta- to the exascale regime, these machines will yield 3-orders of magnitude more data at least an order of magnitude speed-up than available today; the GPUs are optimized particularly for machine-learning optimizations. Already leveraging parallel capabilities, areas of diffraction data and single-particle image processing, hybrid-modeling, molecular dynamics and free-energy simulations, and drug design and discovery are frontrunners in leveraging the prowess of exascale computing. Fortuitously overlapping with the inception of the exascale era, this meeting will prepare the Biophysics community to start advancing the development and implementation of computational algorithms towards the best use of these resources. We hope that you will all actively take part in the discussions following each talk, in the poster sessions, and in the informal exchanges that will be possible during the coffee breaks, reception, banquet, and during the free time given to explore the city. We also hope that you will enjoy the beautiful surroundings of Hamburg! The Organizing Committee Rommie Amaro, University of California San Diego, USA Christophe Chipot, Centre National de la Recherche Scientifique (CNRS), France Rosana Collepardo, University of Cambridge, United Kingdom

Petra Fromme, Arizona State University, USA Raimund Fromme, Arizona State University, USA Daisuke Kihara, Purdue University, USA Arwen Pearson, University of Hamburg, Germany Alberto Perez, University of Florida, USA Abhishek Singharoy, Arizona State University, USA Gregory A. Voth, University of Chicago, USA