2010
DOI: 10.1080/0144235x.2010.498938
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Ultrafast X-ray scattering: structural dynamics from diatomic to protein molecules

Abstract: Recent years have witnessed the birth of picosecond pump-probe X-ray diffraction and scattering techniques, thanks to the technological developments in the third generation synchrotron beamlines and advances in theory and data analysis by combining quantum calculations, molecular dynamics simulations and global fitting analysis. Our laboratories have employed this technique to study structural dynamics and spatiotemporal kinetics of many molecular systems in solution including diatomic molecules, haloalkanes, … Show more

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Cited by 81 publications
(106 citation statements)
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References 215 publications
(203 reference statements)
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“…In the case of large biomolecules such as proteins, the structural information is contained both in the small-angle (SAXS) and in the wide-angle (WAXS) ranges [176][177][178][179][180][181]. Owing to the inverse relationship between scattering angle and interatomic distance, information on the global protein features (size, shape) can be extracted from analysis of the SAXS region of the scattering curve, while the WAXS region is particularly sensitive to tertiary and quaternary structure [69], and therefore to the folding of helices and sheets.…”
Section: Applicationsmentioning
confidence: 99%
See 2 more Smart Citations
“…In the case of large biomolecules such as proteins, the structural information is contained both in the small-angle (SAXS) and in the wide-angle (WAXS) ranges [176][177][178][179][180][181]. Owing to the inverse relationship between scattering angle and interatomic distance, information on the global protein features (size, shape) can be extracted from analysis of the SAXS region of the scattering curve, while the WAXS region is particularly sensitive to tertiary and quaternary structure [69], and therefore to the folding of helices and sheets.…”
Section: Applicationsmentioning
confidence: 99%
“…However, working in reciprocal space often excludes a straightforward and intuitive interpretation. For this reason, results are often presented in real space, after a sine-Fourier transform operation [43,54,69]. Indeed, a real-space TR-XSS signal represents the differential atom-atom pair distribution function during the course of the reaction [49,51,52,54,70,71].…”
Section: Time-resolved X-ray Scattering: Theoretical Backgroundmentioning
confidence: 99%
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“…The first work on this formulation is almost a century old [9], and many versions and modifications have been presented [1,5,[10][11][12][13][14][15][16][17][18][19][20][21][22][23]. Much of the work has been based on determining the atomic distributions from scattering signals, not vice versa, and not always with explanations for modifications made, compared to previous publications.…”
Section: The Unambiguity Aspectmentioning
confidence: 99%
“…We aim to provide a full formalism, with the complete set of details behind its derivation, to go hand-in hand with Molecular Dynamics (MD) simulations. These simulations are becoming more and more ubiquitous in -and essential for -the analysis of ultra-fast X-ray scattering experiments of solvated molecules [1][2][3][4]. The motivation for the work is threefold:…”
Section: Introductionmentioning
confidence: 99%