Coherence preservation and electron-phonon interaction in electron transfer in DNA.

Mayra Peralta, Steven Feijoo, Solmar Varela, Vladimiro Mujica, Ernesto Medina

The Journal of chemical physics 2020 Oct 28

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We analyze the influence of electron-phonon (e-ph) interaction in a model for electron transfer (ET) processes in DNA in terms of the envelope function approach for spinless electrons. We are specifically concerned with the effect of e-ph interaction on the coherence of the ET process and how to model the interaction of DNA with phonon reservoirs of biological relevance. We assume that the electron bearing orbitals are half filled and derive the physics of e-ph coupling in the vicinity in reciprocal space. We find that at half filling, the acoustical modes are decoupled to ET at first order, while optical modes are predominant. The latter are associated with inter-strand vibrational modes in consistency with previous studies involving polaron models of ET. Coupling to acoustic modes depends on electron doping of DNA, while optical modes are always coupled within our model. Our results yield e-ph coupling consistent with estimates in the literature, and we conclude that large polarons are the main result of such e-ph interactions. This scenario will have strong consequences on decoherence of ET under physiological conditions due to relative isolation from thermal equilibration of the ET mechanism.

Citation

Mayra Peralta, Steven Feijoo, Solmar Varela, Vladimiro Mujica, Ernesto Medina. Coherence preservation and electron-phonon interaction in electron transfer in DNA. The Journal of chemical physics. 2020 Oct 28;153(16):165102