Impact of anisotropic atomic motions in proteins on powder-averaged incoherent neutron scattering intensities

Journal Article · Fri Dec 14 00:00:00 EST 2012 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4769782· OSTI ID:22099130

Kneller, Gerald R. ^[1]; Chevrot, Guillaume ^[1]

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1. Centre de Biophys. Moleculaire, CNRS, Rue Charles Sadron, 45071 Orleans (France)

This paper addresses the question to which extent anisotropic atomic motions in proteins impact angular-averaged incoherent neutron scattering intensities, which are typically recorded for powder samples. For this purpose, the relevant correlation functions are represented as multipole series in which each term corresponds to a different degree of intrinsic motional anisotropy. The approach is illustrated by a simple analytical model and by a simulation-based example for lysozyme, considering in both cases the elastic incoherent structure factor. The second example shows that the motional anisotropy of the protein atoms is considerable and contributes significantly to the scattering intensity.

• OSTI ID: 22099130
• Journal Information: Journal of Chemical Physics, Vol. 137, Issue 22; Other Information: (c) 2012 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
ANISOTROPY
BIOPHYSICS
CORRELATION FUNCTIONS
LYSOZYME
MOLECULAR STRUCTURE
NEUTRON DIFFRACTION
SIMULATION
STRUCTURE FACTORS