Calculation of electron transfer in ruthenium-modified derivatives of cytochrome b562

O. E. Glukhova; T. R. Prytkova; V. V. Shunaev

doi:10.1117/12.2211389

22 April 2016 Calculation of electron transfer in ruthenium-modified derivatives of cytochrome b562

O. E. Glukhova, T. R. Prytkova, V. V. Shunaev

Author Affiliations +

Proceedings Volume 9723, Reporters, Markers, Dyes, Nanoparticles, and Molecular Probes for Biomedical Applications VIII; 97230V (2016) https://doi.org/10.1117/12.2211389
Event: SPIE BiOS, 2016, San Francisco, California, United States

Abstract

Quantitative theoretical studies of long-range electron transfer are still quite rare and require further development of computational methods for the analysis of such reactions. We considered the electron transfer reaction in rutenium-modified derivatives of cytochrome b562 with advanced modeling techniques. We conducted a series of ab initio calculations of the donor/acceptor interaction in protein fragments and compared the calculated electron velocity with available experimental data. Our approach takes into account the co-factor of the electronic structure and the impact of the solution on a donor-acceptor interaction. This allows us to predict the absolute values of the electron transfer rate unlike other computational methods which provide only qualitative results. Our estimates with good accuracy repeat the experimental values of electron transfer rate. It was found that the electron transfer in certain derivatives of cytochrome b562 is mainly caused by "shortcut" conformations in which the donor/acceptor interactions are mediated by the interaction of Ru-unbound ligands with groups of the protein surface. We argue that a quantitative theoretical analysis is essential for detailed understanding of electron transfer in proteins and mechanisms of biological redox reactions.

Citation Download Citation

O. E. Glukhova, T. R. Prytkova, and V. V. Shunaev "Calculation of electron transfer in ruthenium-modified derivatives of cytochrome b562", Proc. SPIE 9723, Reporters, Markers, Dyes, Nanoparticles, and Molecular Probes for Biomedical Applications VIII, 97230V (22 April 2016); https://doi.org/10.1117/12.2211389

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

;

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE