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J Phys Chem B. 2016 Mar 10;120(9):2095-105. doi: 10.1021/acs.jpcb.5b10998. Epub 2016 Mar 2.

Monte Carlo Simulations of Glu-242 in Cytochrome c Oxidase.

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Department of Chemistry , University of California, Davis, One Shields Avenue, Davis, California 95616, United States.


Monte Carlo (MC) simulations of conformational changes and protonation of Glu-242, a key residue that shuttles protons in cytochrome c oxidase (CcO), are reported. Previous studies suggest that this residue may play a role of the valve of the enzyme proton pump. Here we examine how sensitive the results of simulations are to the computational method used. We applied both molecular mechanic (MM) and hybrid quantum mechanic:molecular mechanic (QM:MM) methods and find that the results are qualitatively different. The results indicate that the mechanism for proton gating in CcO is still an open issue.

[Indexed for MEDLINE]

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