Structural biology in the age of X-ray free-electron lasers and exascale computing.

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.
Competing Interests: Declaration of competing interest Research Support: The authors of this paper are not funded by non-governmental entities with a vested interest in this work. Related work: The authors of this paper do not have any external financial interests that impact the content of this manuscript. Intellectual Property: The authors of this paper do not have patents/copyrights that impact or are related to the content of this manuscript. Other activities: The authors declare no competing interests.
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