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Charge transfer in model peptides: obtaining Marcus parameters from molecular simulation.

Alexander Heck1, P Benjamin Woiczikowski, Tomáš Kubař

  • 1Department for Theoretical Chemical Biology, Institute for Physical Chemistry, Karlsruhe Institute of Technology, Kaiserstr. 12, 76131 Karlsruhe, Germany.

The Journal of Physical Chemistry. B
|January 21, 2012
PubMed
Summary

Electron hole transfer in helical peptides is slow due to high reorganization energies and small couplings. A two-step hopping process is favored over direct transfer between terminal side chains.

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Area of Science:

  • Biophysics
  • Computational Chemistry
  • Molecular Modeling

Background:

  • Charge transfer in biomolecules is crucial but complex.
  • Model compounds and molecular simulations aid mechanistic studies.
  • Understanding charge transfer fundamentals is key for biological processes.

Purpose of the Study:

  • Investigate electron hole transfer in helical model peptides.
  • Develop a theoretical framework to extract Marcus parameters from simulations.
  • Analyze factors influencing charge transfer rates in these systems.

Main Methods:

  • Molecular dynamics simulations of helical model peptides.
  • Development of a theoretical framework for Marcus parameter extraction.
  • Analysis of peptide structure, reorganization energies, and coupling strengths.

Main Results:

  • Peptides form stable helical structures with sequence-dependent variations.
  • High reorganization energies, exceeding those in proteins, were observed.
  • Small direct couplings and high reorganization energies lead to slow superexchange electron transport.
  • A two-step hopping mechanism is favored over direct terminal transfer when bridging groups are present.

Conclusions:

  • Helical peptides exhibit slow electron hole transfer due to structural and energetic factors.
  • Solvent exposure of charged side chains significantly impacts reorganization energy.
  • The findings align with experimental observations, supporting a hopping mechanism.
  • This study provides insights into charge transfer dynamics in peptide systems.