Abstract
Various biological processes involve the conversion of energy into forms that are usable for chemical transformations and are quantum mechanical in nature. Such processes involve light absorption, excited electronic states formation, excitation energy transfer, electrons and protons tunnelling which for example occur in photosynthesis, cellular respiration, DNA repair, and possibly magnetic field sensing. Quantum biology uses computation to model biological interactions in light of quantum mechanical effects and has primarily developed over the past decade as a result of convergence between quantum physics and biology. In this paper we consider electron transfer in biological processes, from a theoretical view-point; namely in terms of quantum mechanical and semi-classical models. We systematically characterize the interactions between the moving electron and its biological environment to deduce the driving force for the electron transfer reaction and to establish those interactions that play the major role in propelling the electron. The suggested approach is seen as a general recipe to treat electron transfer events in biological systems computationally, and we utilize it to describe specifically the electron transfer reactions in Arabidopsis thaliana cryptochrome–a signaling photoreceptor protein that became attractive recently due to its possible function as a biological magnetoreceptor.
Highlights
Even though the role of electron transfer reactions has been established in various biological systems[17,18], it is difficult to observe such reactions experimentally under controlled conditions
One of the main impacts of the protein matrix and its surrounding on the electron transfer process in the active site is due to electrostatic interactions and polarization between the active site and the surrounding atoms
Fitted point charges(qESP ) placed on each atom of the environment can be used to reproduce the electrostatic potential Below we consider othfethime spyosrtteamnc, ereopflaacllinfivgethinetqer0a, cdti,oannsd(Qq0,tedr,mQs, introduced above. α0, α1) and deduce those that play the major role on electron transfers in Arabidopsis thaliana cryptochrome (AtCry)
Summary
Even though the role of electron transfer reactions has been established in various biological systems[17,18], it is difficult to observe such reactions experimentally under controlled conditions. Computational models of electron transfer processes provide reasonably robust approaches[14,16,19,20] to characterize electron transfer reactions It has been revealed[19] that for a quantitative description of the electron transfer processes in a biological system, it is necessary to consider the entire system, and not just the electron donor and acceptor sites that are directly involved in the electron transfer process. This has been recently demonstrated for several different exemplary systems[19,21], it remains largely unknown what interactions between the moving electron and the rest of the protein constitute the driving force for the electron transfer reaction. We quantify the effect of different electrostatic and polarization interactions arising in the active site of AtCry and suggest a general workflow for treating, computationally, electron transfer reactions in biological systems
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