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Conference object . 2020
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Rapid interpretation of small-angle X-ray scattering data within structure-based models

Authors: Weiel, Marie; Reinartz, Ines; Schug, Alexander;

Rapid interpretation of small-angle X-ray scattering data within structure-based models

Abstract

Small-angle X-ray scattering (SAXS) is an experimental method for structural characterization of biomolecules in solution. As SAXS measures averaged low-resolution scattering intensities, the sparse information obtained is not sufficient to reconstruct unique atomistic models. We integrate this information into molecular dynamics (MD) simulations using computationally efficient structure-based models (SBMs). Based on a dynamic fit of scattering intensities, such simulations produce reasonable structural models in agreement with the target data. Simulations are faster than explicit-solvent approaches by more than two orders of magnitude and achieve comparable accuracy.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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