Kinetics of carbon monoxide migration and binding in solvated myoglobin as revealed by molecular dynamics simulations and quantum mechanical calculations

The Journal of Physical Chemistry. B
Marco D'AbramoAndrea Amadei

Abstract

By using multiple (independent) molecular dynamics (MD) trajectories (about 500 ns in total) of photolized carbon monoxide (CO) within solvated myoglobin, a quantitative description of CO migration and corresponding kinetics is obtained. MD results combined with previously reported quantum mechanical calculations on the CO-heme binding-unbinding reaction step in myoglobin allowed construction of a detailed quantitative model, shedding light on the kinetic mechanism and relevant steps of CO migration and geminate binding. Finally, the obtained (unbiased) theoretical-computational model is critically compared with the available computational and experimental data for myoglobin in solution.

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Citations

Aug 10, 2010·Quarterly Reviews of Biophysics·Huan-Xiang Zhou
May 30, 2013·Journal of the American Chemical Society·Po-hung WangJochen Blumberger
Mar 17, 2011·Physical Chemistry Chemical Physics : PCCP·Po-hung WangJochen Blumberger
Jun 5, 2013·Physical Chemistry Chemical Physics : PCCP·Stefania AbbruzzettiCristiano Viappiani
Apr 12, 2012·Proceedings of the National Academy of Sciences of the United States of America·Po-hung Wang, Jochen Blumberger
Jan 3, 2016·Drug Discovery Today. Technologies·Carolina Estarellas MartinAxel Bidon-Chanal Badia
Mar 5, 2016·Journal of Chemical Theory and Computation·Maria S ShadrinaGilles H Peslherbe
Oct 12, 2011·The Journal of Physical Chemistry. B·Flavio FortiF Javier Luque
Jan 30, 2013·The Journal of Physical Chemistry. B·Paolo MarracinoAndrea Amadei
Jan 23, 2017·The Journal of Chemical Physics·Ernest Awoonor-Williams, Christopher N Rowley
Feb 24, 2011·Journal of the American Chemical Society·Po-hung WangJochen Blumberger

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