Article “Donor/Acceptor Coupling Shortcuts in Electron Transfer within Ruthenium-Modified Derivatives of Cytochrome b562” by Tatiana R. Prytkova (Chapman University, USA), Vladislav V. Shunaev, Olga E. Glukhova, and Igor V. Kurnikov (Carnegie Mellon University, United States) is devoted to study of electron transfer reactions in ruthenium-modified cytochrome b562 derivatives focusing on accurate calculation of statistical average of electron transfer rates that are dominated by a small fraction of accessible protein conformations. Authors of this work performed a series of ab initio calculations of donor/acceptor interactions over protein fragments sampled from long molecular dynamic trajectories and compared computed electron transfer rates to available experimental data. Proposed approach takes into account cofactor electronic
structure and effects of solvation on the donor−acceptor interactions. It allows predicting absolute values of electron transfer rates in contrast to other computational methodologies that give only qualitative results. Performed calculations reproduced with a good accuracy experimental electron transfer rates. During investigation it is found that electron transfer in some of the cytochrome b562 derivatives is dominated by “shortcut” conformations, where donor/acceptor interactions are mediated by nonbonded interactions of Ru ligands with protein surface groups. The Journal of Chemistry Physics B by ACS has impact-factor 3.37
