Atomistic Modelling of Scattering Data in the Collaborative Computational Project for Small Angle Scattering (CCP-SAS)1

Published

October 17, 2016

Author(s)

Stephen J. Perkins, David W. Wright, Hailiang Zhang, Emre H. Brookes, Jianhan Chen, Thomas C. Irving, Susan T. Krueger, David J. Barlow, Karen J. Edler, David J. Scott, Nicholas J. Terrill, Stephen M. King, Paul Butler, Joseph E. Curtis

Abstract

In solution scattering, the major investment worldwide in multiuser X-ray synchrotrons and neutron sources have resulted in huge advances in the throughput and accuracy of the experimental measurements. Whilst closed-source non-atomistic analytical approaches have been most beneficial for visualizing many scattering projects, the advent of open-source atomistic approaches for modeling scattering curves is essential to develop novel applications, address different classes of problems, and realize the full benefit of the instrumental investments. This requires integrating the experimental SANS and SAXS data with new user-friendly, high-throughput, atomistic modeling software. To achieve this, CCP-SAS is a joint UK/USA collaboration that aims to produce a new generation of open-source software for the atomistic modeling of scattering data. To date, we have implemented a web-based application incorporating the SASSIE and SCT suites of programs, developed at NIST and UCL respectively, and made it available at http://www.ccpsas.org/. Additional constraints from analytical ultracentrifugation, crystallography and NMR have also been incorporated. This online workflow tool was facilitated via the development of the GenApp framework that enables the automatic generation of applications for general scientific software programs that run on both standard and high-performance computhing hardware. Successful multidisciplinary studies using CCP-SAS software are summarized by HIV-1 gag, MASP and ubiquitin; (ii) the hinge conformation in human IgG₂ and IgA1 antibodies; and (iii) the complex between the Hfq hexamer and mRNA.

Citation

Journal of Applied Crystallography

Volume

49

Pub Type

Journals

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Keywords

Small-angle neutron scattering , molecular dynamics , monte carlo

Citation

Perkins, S. , Wright, D. , Zhang, H. , Brookes, E. , Chen, J. , Irving, T. , Krueger, S. , Barlow, D. , Edler, K. , Scott, D. , Terrill, N. , King, S. , Butler, P. and Curtis, J. (2016), Atomistic Modelling of Scattering Data in the Collaborative Computational Project for Small Angle Scattering (CCP-SAS)¹, Journal of Applied Crystallography, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=920522 (Accessed April 19, 2024)