Photosynthesis Research

, 97:33

Investigating the mechanisms of photosynthetic proteins using continuum electrostatics

  • G. Matthias Ullmann
  • Edda Kloppmann
  • Timm Essigke
  • Eva-Maria Krammer
  • Astrid R. Klingen
  • Torsten Becker
  • Elisa Bombarda
Review

DOI: 10.1007/s11120-008-9306-1

Cite this article as:
Ullmann, G.M., Kloppmann, E., Essigke, T. et al. Photosynth Res (2008) 97: 33. doi:10.1007/s11120-008-9306-1

Abstract

Computational methods based on continuum electrostatics are widely used in theoretical biochemistry to analyze the function of proteins. Continuum electrostatic methods in combination with quantum chemical and molecular mechanical methods can help to analyze even very complex biochemical systems. In this article, applications of these methods to proteins involved in photosynthesis are reviewed. After giving a short introduction to the basic concepts of the continuum electrostatic model based on the Poisson–Boltzmann equation, we describe the application of this approach to the docking of electron transfer proteins, to the comparison of isofunctional proteins, to the tuning of absorption spectra, to the analysis of the coupling of electron and proton transfer, to the analysis of the effect of membrane potentials on the energetics of membrane proteins, and to the kinetics of charge transfer reactions. Simulations as those reviewed in this article help to analyze molecular mechanisms on the basis of the structure of the protein, guide new experiments, and provide a better and deeper understanding of protein functions.

Keywords

Poisson–Boltzmann equation Electrostatic potential Membrane potential Master equation Docking Spectral tuning pH and redox titration 

Copyright information

© Springer Science+Business Media B.V. 2008

Authors and Affiliations

  • G. Matthias Ullmann
    • 1
  • Edda Kloppmann
    • 1
  • Timm Essigke
    • 1
  • Eva-Maria Krammer
    • 1
  • Astrid R. Klingen
    • 1
  • Torsten Becker
    • 1
  • Elisa Bombarda
    • 1
  1. 1.Structural Biology/BioinformaticsUniversity of BayreuthBayreuthGermany

Personalised recommendations