Dynamics and the Free-Energy Landscape of Proteins, Explored with the Mössbauer Effect and Quasi-Elastic Neutron Scattering

The Mössbauer effect and quasi-elastic neutron scattering (QENS) from hydrated proteins yield sharp elastic lines that are accompanied by broad wings. Conventionally, the elastic line and the broad wings are treated as separate phenomena. We show that there is no separation; the entire spectrum cons...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2013-10, Vol.117 (42), p.13301-13307
Main Authors: FRAUENFELDER, Hans, YOUNG, Robert D, FENIMORE, Paul W
Format: Article
Language:English
Subjects:
Approximation
Biological and medical sciences
Crystals
Dynamics
Elasticity
Fundamental and applied biological sciences. Psychology
Landscapes
Metmyoglobin - chemistry
Metmyoglobin - metabolism
Molecular biophysics
Molecular Dynamics Simulation
Mossbauer effect
Neutron Diffraction
Neutron scattering
Physico-chemical properties of biomolecules
Proteins
Proteins - chemistry
Proteins - metabolism
Quantum Theory
Scattering, Small Angle
Spectroscopy, Mossbauer
Temperature
Vibration
Water - chemistry
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Summary:The Mössbauer effect and quasi-elastic neutron scattering (QENS) from hydrated proteins yield sharp elastic lines that are accompanied by broad wings. Conventionally, the elastic line and the broad wings are treated as separate phenomena. We show that there is no separation; the entire spectrum consists of Lorentzians with the natural line width. In protein crystals, the shifts of the individual lines from the elastic center above about 150 K are caused by beta fluctuations in the hydration shell. Vibrations cause shifts in the entire temperature range but are best seen below about 150 K. We construct a microscopic model for the dynamics that is based on a random walk of the proteins in their free-energy landscape. The model yields approximate values for the steps in the energy landscape. Remarkably, the quantum electrodynamic concept of gamma rays is needed to justify the model.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp403832n