Abstract
Serial femtosecond X-ray crystallography has emerged as a powerful method for investigating biomolecular structure and dynamics. With the new generation of X-ray free-electron lasers, which generate ultrabright X-ray pulses at megahertz repetition rates, we can now rapidly probe ultrafast conformational changes and charge movement in biomolecules. Over the last year, another innovation has been the deployment of Frontier, the world's first exascale supercomputer. Synergizing extremely high repetition rate X-ray light sources and exascale computing has the potential to accelerate discovery in biomolecular sciences. Here we outline our perspective on each of these remarkable innovations individually, and the opportunities and challenges in yoking them within an integrated research infrastructure.
| Original language | English |
|---|---|
| Article number | 102808 |
| Journal | Current Opinion in Structural Biology |
| Volume | 86 |
| DOIs | |
| State | Published - Jun 2024 |
Funding
The Linac Coherent Light Source (LCLS) at the SLAC National Accelerator Laboratory is an Office of Science User Facility operated for the U.S. Department of Energy Office of Science by Stanford University. This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Contract No. DEAC02-76SF00515 and by the National Institutes of Health, National Institute of General Medical Sciences (P41GM139687). The authors thank Gregory Stewart (SLAC National Accelerator Laboratory) for helping with the figures. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.
Keywords
- Biomolecules
- Conformational dynamics
- Forcefields
- Metalloproteins
- Nucleic acids