@article{MandlOestlinDawodetal.,
  author    = {Mandl, Thomas and {\"O}stlin, Christofer and Dawod, Ibrahim E. and Brodmerkel, Maxim N. and Marklund, Erik G. and Martin, Andrew V. and Timneanu, Nicusor and Caleman, Carl},
  title     = {Structural Heterogeneity in Single Particle Imaging Using X-ray Lasers},
  series = {The Journal of Physical Chemistry Letters},
  volume    = {2020},
  journal   = {The Journal of Physical Chemistry Letters},
  number    = {Volume 11, Issue 15},
  pages     = {6077 -- 6083},
  abstract  = {One of the challenges facing single particle imaging with ultrafast X-ray pulses is the structural heterogeneity of the sample to be imaged. For the method to succeed with weakly scattering samples, the diffracted images from a large number of individual proteins need to be averaged. The more the individual proteins differ in structure, the lower the achievable resolution in the final reconstructed image. We use molecular dynamics to simulate two globular proteins in vacuum, fully desolvated as well as with two different solvation layers, at various temperatures. We calculate the diffraction patterns based on the simulations and evaluate the noise in the averaged patterns arising from the structural differences and the surrounding water. Our simulations show that the presence of a minimal water coverage with an average 3 {\AA} thickness will stabilize the protein, reducing the noise associated with structural heterogeneity, whereas additional water will generate more background noise.},
  subject      = {Protein structure},
  language  = {en}
}