Solution x-ray scattering and structure formation in protein dynamics
Journal article, 2017

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.


Alexandr Nasedkin

Chalmers, Physics, Condensed Matter Physics

J Davidsson

Uppsala University

Antti J. Niemi

Far Eastern Federal University

Uppsala University

Beijing Institute of Technology

Universite Francois-Rabelais Tours

Stockholm University

Xubiao Peng

University of British Columbia (UBC)

Physical Review E

24700045 (ISSN) 24700053 (eISSN)

Vol. 96 6 062405

Subject Categories

Physical Sciences



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