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Spectroscopic Properties of Protein-Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches

  1. Mahesh Sundararajan1,
  2. Christoph Riplinger1,
  3. Maylis Orio1,
  4. Frank Wennmohs1,
  5. Frank Neese2,3

Published Online: 15 DEC 2011

DOI: 10.1002/9781119951438.eibc0371

Encyclopedia of Inorganic and Bioinorganic Chemistry

Encyclopedia of Inorganic and Bioinorganic Chemistry

How to Cite

Sundararajan, M., Riplinger, C., Orio, M., Wennmohs, F. and Neese, F. 2011. Spectroscopic Properties of Protein-Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches. Encyclopedia of Inorganic and Bioinorganic Chemistry. .

Author Information

  1. 1

    University of Bonn, Bonn, Germany

  2. 2

    University of Bonn, Bonn, Germany

  3. 3

    Max-Planck Institute for Bioinorganic Chemistry, Mülheim, Germany

Publication History

  1. Published Online: 15 DEC 2011

Abstract

In this article, we discuss some aspects of the combined quantum mechanics/molecular mechanics (QM/MM) method for the calculation of energetics and spectroscopic parameters of protein-bound cofactors. Following a brief introduction to the theory of the QM/MM approach, some selected examples are discussed that illustrate the use of this methodology in theoretical spectroscopic studies. The examples cover the following: (i) excitation energies for the S0 [RIGHTWARDS ARROW] S1 transition in bacteriorhodopsin; (ii) electron paramagnetic resonance (EPR) and absorption spectra of plastocyanin; and (iii) the spin Hamiltonian parameters of compound I in cytochrome P450cam.

Keywords:

  • QM/MM;
  • DFT;
  • ab initio;
  • spectroscopy;
  • bacteriorhodopsin;
  • compound I;
  • plastocyanin