Our goal is to explore the mechanism for the catalytic proton pumping cycle of cytochrome c oxidase (CcO). This cycle is driven by redox events, molecular oxygen binding, and O2 activation in the dinuclear heme-Fe-Cu complex (DNC) of CcO. Our focus is on b type CcO from Thermus thermophilus, where X-ray structures and high quality spectroscopic/kinetic data are available. Here we summarize very recent work on the Fe3+-(OOH-)-Cu2+ state, leading to the cleavage of the O-O bond using a combination of DFT, electrostatics, and molecular dynamics (MD) methods. With these methods, we examine potential proton exit pathways from the DNC, and the linkage to electron flow and protonation at the Fe-Cu complex site. This research is supported by NIH Grant GM100934.

DFT and molecular dynamics for oxygen activation and proton pumping in the catalytic cycle of cytochrome c oxidase

251st National Meeting (2016)

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