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Solution x-ray scattering and structure formation in protein dynamics
Stockholm University, Nordic Institute for Theoretical Physics (Nordita). Chalmers University of Technology, Sweden; Uppsala University, Sweden; Université de Tours, France; Beijing Institute of Technology, China; Far Eastern Federal University, Russia.
Number of Authors: 42017 (English)In: Physical review. E, ISSN 2470-0045, E-ISSN 2470-0053, Vol. 96, no 6, article id 062405Article in journal (Refereed) Published
Abstract [en]

We propose a computationally effective approach that builds on Landau mean-field theory in combination with modern nonequilibrium statistical mechanics to model and interpret protein dynamics and structure formation in small- to wide-angle x-ray scattering (S/WAXS) experiments. We develop the methodology by analyzing experimental data in the case of Engrailed homeodomain protein as an example. We demonstrate how to interpret S/WAXS data qualitatively with a good precision and over an extended temperature range. We explain experimental observations in terms of protein phase structure, and we make predictions for future experiments and for how to analyze data at different ambient temperature values. We conclude that the approach we propose has the potential to become a highly accurate, computationally effective, and predictive tool for analyzing S/WAXS data. For this, we compare our results with those obtained previously in an all-atom molecular dynamics simulation.

Place, publisher, year, edition, pages
2017. Vol. 96, no 6, article id 062405
Keywords [en]
Biomolecular dynamics, Biomolecular structure
National Category
Physical Sciences Mathematics
Identifiers
URN: urn:nbn:se:su:diva-150974DOI: 10.1103/PhysRevE.96.062405ISI: 000417759900002OAI: oai:DiVA.org:su-150974DiVA, id: diva2:1173430
Available from: 2018-01-12 Created: 2018-01-12 Last updated: 2018-01-12Bibliographically approved

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