Modeling the backbone dynamics of reduced and oxidized solvated rat microsomal cytochrome b5

Biophysical Journal
Andrea GiachettiLucia Banci

Abstract

In this article, a description of the statistics and dynamics of cytochrome b(5) in both reduced and oxidized forms is given. Results of molecular dynamics computer simulations in the explicit solvent have been combined with mode-coupling diffusion models including and neglecting the molecule-solvent correlations. R(1) and R(1 rho) nuclear magnetic relaxation parameters of (15)N in the protein backbone have been calculated and compared with experiments. Slight changes in charge density in the heme upon oxidation produces a cascade of changes in charge distributions from heme propionates up to charged residues approximately 1.5 nm from Fe. These changes in charge distributions modify the molecular surface and the water shell surrounding the protein. The statistical changes upon oxidation can be included in diffusive models that physically explain the upper and lower limits of R(1 rho) relaxation parameters at high off-resonance fields.

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Citations

Aug 2, 2011·Journal of Molecular Modeling·Ying-Wu LinChang-Ming Nie
Mar 19, 2014·The Journal of Chemical Physics·Po Jen HsuArnaldo Rapallo
Oct 21, 2006·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Giovanni La PennaLucia Banci
Mar 5, 2013·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Franziska WegerichPaola Turano
Feb 5, 2016·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Cong Zhao, Weihong Du
Sep 4, 2007·Biophysical Journal·Esther Caballero-ManriqueMarina G Guenza
Sep 22, 2012·Biophysical Journal·Elena HerzogC Roy D Lancaster

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