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Simulations on time-resolved structure determination of uncrystallized biomolecules in the presence of shot noise.

ABSTRACT: Determination of fast structural changes of biomolecules is usually performed on crystalline samples in a time-resolved pump-probe experiment. Changes in the structure are found by the difference Fourier method using phases of a known reference structure. As we showed recently, such changes can also be determined from diffraction of uncrystallized molecules in random orientations. In this case, the difference in the angular correlations of the diffraction patterns is used to find structural changes. Similar to the difference Fourier method, there is no need for iterative phasing. We validated this approach previously with simulations in the absence of noise. In this paper, we show that the effects of noise can be adequately suppressed by averaging over a sufficiently large ensemble as they can be obtained using an X-ray free electron laser.

SUBMITTER: Pande K

PROVIDER: S-EPMC4711633 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature

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Simulations on time-resolved structure determination of uncrystallized biomolecules in the presence of shot noise.

Pande K K Schmidt M M Schwander P P Saldin D K DK

Structural dynamics (Melville, N.Y.) 20150301 2

Determination of fast structural changes of biomolecules is usually performed on crystalline samples in a time-resolved pump-probe experiment. Changes in the structure are found by the difference Fourier method using phases of a known reference structure. As we showed recently, such changes can also be determined from diffraction of uncrystallized molecules in random orientations. In this case, the difference in the angular correlations of the diffraction patterns is used to find structural chan ...[more]

PMID: 26798791

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Project description:PurposeTo develop EPTI, a multi-shot distortion-free multi-echo imaging technique, into a single-shot acquisition to achieve improved robustness to motion and physiological noise, increased temporal resolution, and high SNR efficiency for dynamic imaging applications.MethodsA new spatiotemporal encoding was developed to achieve single-shot EPTI by enhancing spatiotemporal correlation in k-t space. The proposed single-shot encoding improves reconstruction conditioning and sampling efficiency, with additional optimization under various accelerations to achieve optimized performance. To achieve high SNR efficiency, continuous readout with minimized deadtime was employed that begins immediately after excitation and extends for an SNR-optimized length. Moreover, k-t partial Fourier and simultaneous multi-slice acquisition were integrated to further accelerate the acquisition and achieve high spatial and temporal resolution.ResultsWe demonstrated that ss-EPTI achieves higher tSNR efficiency than multi-shot EPTI, and provides distortion-free imaging with densely-sampled multi-echo images at resolutions ~1.25-3 mm at 3T and 7T-with high SNR efficiency and with comparable temporal resolutions to ss-EPI. The ability of ss-EPTI to eliminate dynamic distortions common in EPI also further improves temporal stability. For fMRI, ss-EPTI also provides early-TE images (e.g., 2.9ms) to recover signal-intensity and functional-sensitivity dropout in challenging regions. The multi-echo images provide TE-dependent information about functional fluctuations, successfully distinguishing noise-components from BOLD signals and further improving tSNR. For diffusion MRI, ss-EPTI provides high-quality distortion-free diffusion images and multi-echo diffusion metrics.Conclusionss-EPTI provides distortion-free imaging with high image quality, rich multi-echo information, and enhanced efficiency within comparable temporal resolution to ss-EPI, offering a robust and efficient acquisition for dynamic imaging.

Dataset Information

Simulations on time-resolved structure determination of uncrystallized biomolecules in the presence of shot noise.

Publications

Simulations on time-resolved structure determination of uncrystallized biomolecules in the presence of shot noise.

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