Scaling of Rates of Vibrational Energy Transfer in Proteins with Equilibrium Dynamics and Entropy

The Journal of Physical Chemistry. B
Korey M ReidDavid M Leitner

Abstract

Theoretical arguments and results of molecular dynamics (MD) simulations of myoglobin at 300 K are presented to relate rates of vibrational energy transfer across nonbonded contacts interacting via short-range potentials to dynamics of the contact. Both theory and the results of the simulations support a scaling relation between the energy transfer rate and the inverse of the variance in the distance between hydrogen-bonded contacts. The results of the MD simulations do not support such a relation for longer-range charged contacts. Instead, the energy transfer rate is found to scale as a power law in the distance between charged groups. The scaling between rates of vibrational energy transfer across nonbonded contacts interacting via short-range potentials and conformational dynamics suggests a relation between vibrational energy transfer rates and entropy associated with the dynamics of interacting residues. The use of time-resolved vibrational spectroscopy to determine change in conformational entropy with change in protein functional state is discussed, and an expression quantifying the connection is provided.

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Citations

Feb 3, 2020·The Journal of Chemical Physics·Luis Valiño BorauGerhard Stock
Mar 25, 2020·Biophysics Reviews·Misao Mizuno, Yasuhisa Mizutani
Jul 3, 2020·The Journal of Chemical Physics·David M LeitnerKorey M Reid
Jul 17, 2020·Computational and Structural Biotechnology Journal·C Harder-ViddalJ Stetefeld
Feb 10, 2021·The Journal of Chemical Physics·Korey M ReidDavid M Leitner
Jun 10, 2021·The Journal of Physical Chemistry. B·Humanath Poudel, David M Leitner
Aug 23, 2019·Journal of Chemical Theory and Computation·Adnan GulzarGerhard Stock
Sep 13, 2019·The Journal of Physical Chemistry. B·David M LeitnerKorey M Reid
Jan 5, 2019·The Journal of Physical Chemistry. B·Kunitaka Ota, Takahisa Yamato
Oct 28, 2020·The Journal of Physical Chemistry. B·Humanath PoudelDavid M Leitner

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