ORNLとSLACが生物学プロジェクトで提携(ORNL, SLAC team up for breakthrough biology projects)


2024-05-06 オークリッジ国立研究所(ORNL)

エネルギー省の科学局が資金提供する2つの先端技術施設が、動的構造生物学の新時代を迎えるために能力を統合する計画が進行中です。カリフォルニアのSLAC国立加速器研究所にあるリニアックコヒーレント光源(LCLS)とテネシー州のオークリッジ国立研究所にあるフロンティア超コンピュータは、それぞれの技術を補完しあいながら、科学研究を推進します。LCLS-IIからのデータは、フロンティアで処理され、科学者がデータを解析し、シミュレーションを行い、実験を迅速に進めることが可能になります。この協力は、将来の科学的協力のロードマップを示すものであり、その詳細は「Current Opinion in Structural Biology」に掲載されています。


X線自由電子レーザーとエクサスケール・コンピューティング時代の構造生物学 Structural biology in the age of X-ray free-electron lasers and exascale computing

Sandra Mous, Frédéric Poitevin, Mark S. Hunter, Dilipkumar N. Asthagiri, Thomas L. Beck
Current Opinion in Structural Biology  Available online:27 March 2024


  • X-ray free-electron lasers (XFELs) can image ultrafast chemistry and structural dynamics in biomolecules.
  • A new generation of megahertz repetition rate XFELs will allow a wider parameter space and energy landscape to be explored.
  • Exascale computing allows studying very large systems or a large ensemble of smaller systems.
  • Near 1-to-1 correspondence between XFEL experiments and molecular simulations opens new avenues to couple experiments and simulations.
  • Integrated research infrastructure provides experimental data analysis and simulations on a minute timescale.


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.

Graphical abstract

Notice: This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (https://www.energy.gov/doe-public-access-plan).

ORNLとSLACが生物学プロジェクトで提携(ORNL, SLAC team up for breakthrough biology projects)