Reproducibility of single protein explosions induced by X-ray lasers

Physical Chemistry Chemical Physics : PCCP
Christofer ÖstlinCarl Caleman

Abstract

Single particle imaging (SPI) using X-ray pulses has become increasingly attainable with the advent of high-intensity free electron lasers. Eliminating the need for crystallized samples enables structural studies of molecules previously inaccessible by conventional crystallography. While this emerging technique already demonstrates substantial promise, some obstacles need to be overcome before SPI can reach its full potential. One such problem is determining the spatial orientation of the sample at the time of X-ray interaction. Existing solutions rely on diffraction data and are computationally demanding and sensitive to noise. In this in silico study, we explore the possibility of aiding these methods by mapping the ion distribution as the sample undergoes a Coulomb explosion following the intense ionization. By detecting the ions ejected from the fragmented sample, the orientation of the original sample should be possible to determine. Knowledge of the orientation has been shown earlier to be of substantial advantage in the reconstruction of the original structure. 150 explosions of each of twelve separate systems - four polypeptides with different amounts of surface bound water - were simulated with molecular dynamics (MD) ...Continue Reading

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Citations

Mar 2, 2019·Acta Crystallographica. Section D, Structural Biology·Karol Nass
Jun 25, 2021·Chemical Science·Anna SinelnikovaCarl Caleman
Jun 25, 2020·The Journal of Physical Chemistry Letters·Thomas MandlCarl Caleman

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Methods Mentioned

BETA
X-ray
protein crystallography
imaging techniques

Software Mentioned

XFEL
GROMACS

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