A multi-scale approach to electron transfer in protein aggregates: augmenting molecular dynamics simulations by dielectric continuum theory
Biophysics
Structural Biology
Final Report Abstract
This project has contributed to understanding protein electron transfer, a biological process central to life on this planet. We have looked at this deceptively simple type of chemical reaction from a theoretical and computational perspective. Although stemming from different fields of physics, methods originating from Newtonian dynamics, electrodynamics and statistical mechanics do not only show a remarkable agreement, but have turned out to be mutually supportive, e.g. in partitioning characteristic energies into protein and solvent contributions. Elements of the theory applied here can be verified and compared to experiments for small systems, and scaled up to protein complexes that store and transport a large number of charge carriers. In these complexes, long-range Coulomb interactions between excess electrons play an important role and have to be taken into account to determine the occupation of centers of charge localization, and to compute the kinetics of charging and de-charging.
Publications
- Simulating biological charge transfer: continuum dielectric theory or molecular dynamics?, Biophysical Chemistry 241, 1 (2018)
D. Gnandt, S. Na, T. Koslowski
(See online at https://doi.org/10.1016/j.bpc.2018.07.001) - Long-range electron-electron interaction and charge transfer in protein complexes: a numerical approach, PCCP 34, 18595 (2019)
D. Gnandt, T. Koslowski
(See online at https://doi.org/10.1039/c9cp03141c) - Monte Carlo simulation and thermodynamic integration applied to protein charge transfer, J. Comp. Chem. 41, 1105 (2020)
J. Kaiser, M. Castellano, D. Gnandt, T. Koslowski
(See online at https://doi.org/10.1002/jcc.26155)
