Dummy-atom modelling of stacked and helical nanostructures from solution scattering data

IUCrJ
Max Burian, Heinz Amenitsch

Abstract

The availability of dummy-atom modelling programs to determine the shape of monodisperse globular particles from small-angle solution scattering data has led to outstanding scientific advances. However, there is no equivalent procedure that allows modelling of stacked, seemingly endless structures, such as helical systems. This work presents a bead-modelling algorithm that reconstructs the structural motif of helical and rod-like systems. The algorithm is based on a 'projection scheme': by exploiting the recurrent nature of stacked systems, such as helices, the full structure is reduced to a single building-block motif. This building block is fitted by allowing random dummy-atom movements without an underlying grid. The proposed method is verified using a variety of analytical models, and examples are presented of successful shape reconstruction from experimental data sets. To make the algorithm available to the scientific community, it is implemented in a graphical computer program that encourages user interaction during the fitting process and also includes an option for shape reconstruction of globular particles.

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Citations

Feb 11, 2020·Acta Crystallographica. Section D, Structural Biology·Biel Roig-SolvasLee Makowski
Jun 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Richelly CardosoCláudio Nahum Alves
Nov 26, 2019·Journal of the American Chemical Society·Franziska KriegMaksym V Kovalenko

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Methods Mentioned

BETA
X-ray
small-angle

Software Mentioned

Qt
GASBOR
DAMMIN
DAMAVER
SasHel

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