Torrent framåt: Algoritmer för röntgenlasrar för att studera struktur, funktion och dynamik

Tidsperiod: 2019-01-01 till 2024-12-31

Projektledare: Filipe Maia

Finansiär: Vetenskapsrådet

Bidragstyp: Bidrag för anställning eller stipendier

Budget: 12 000 000 SEK

A new generation of superluminous X-ray free-electron lasers (XFEL) will deliver billions of exposures per day at intensities up to 100-times higher than intensities available from existing XFELs. The European XFEL just started user operations, and an upgraded version of the LINAC Coherent Light Source (LCLS) will follow. The extremely short pulse duration, high pulse intensity and repetition rate of these lasers offer new research opportunities in physics, chemistry and biology, and pose significant challenges in data handling and processing. Today, the bottleneck in all XFEL studies is data analysis. The average time between experiment and publication is around two years at the LCLS, the first hard X-ray laser in the world. The main aim of this proposal is to develop software to handle the torrent of data from new X-ray lasers, and tackle the problem of structural heterogeneity in biological samples, drawing on recent advances in statistics, optimization and machine learning. The new computational tools will be tested on experimental data, and used to study structural heterogeneity and dynamics in biological samples. The short pulses provide time resolution on the time scale of atomic vibrations. Each exposure provides a unique view of the structures being measured, and new procedures for sorting different structures from each other in silico will open a way for mapping the conformational landscape of isolated macromolecules and macromolecular complexes for the first time.