Derivation of mean-square displacements for protein dynamics from elastic incoherent neutron scattering

J Phys Chem B. 2012 Apr 26;116(16):5028-36. doi: 10.1021/jp2102868. Epub 2012 Apr 13.

Abstract

The derivation of mean-square displacements from elastic incoherent neutron scattering (EINS) of proteins is examined, with the aid of experiments on camphor-bound cytochrome P450cam and complementary molecular dynamics simulations. It is shown that a q(4) correction to the elastic incoherent structure factor (where q is the scattering vector) can be simply used to reliably estimate from the experiment both the average mean-square atomic displacement, <Δr(2)> of the nonexchanged hydrogen atoms in the protein and its variance, σ(2). The molecular dynamics simulation results are in broad agreement with the experimentally derived <Δr(2)> and σ(2) derived from EINS on instruments at two different energy resolutions, corresponding to dynamics on the ∼100 ps and ∼1 ns time scales. Significant dynamical heterogeneity is found to arise from methyl-group rotations. The easy-to-apply q(4) correction extends the information extracted from elastic incoherent neutron scattering experiments and should be of wide applicability.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Camphor 5-Monooxygenase / chemistry*
  • Camphor 5-Monooxygenase / metabolism
  • Elasticity
  • Molecular Dynamics Simulation*
  • Neutron Diffraction

Substances

  • Camphor 5-Monooxygenase