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Correlated dynamics determining x-ray diffuse scattering from a crystalline protein revealed by molecular dynamics

Lars Meinhold1, Jeremy C Smith

  • 1Computational Molecular Biophysics, Interdisciplinary Center for Scientific Computing (IWR), University of Heidelberg, Im Neuenheimer Feld 368, D-69120 Heidelberg, Germany.

Physical Review Letters
|December 31, 2005
PubMed
Summary

Molecular dynamics simulations reveal protein x-ray scattering origins. Water and protein motions create a scattering shell, while collective motions generate distinct features, some involving active-site deformations.

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