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

Sundararajan, Mahesh; Riplinger, Christoph; Orio, Maylis; Wennmohs, Frank; Neese, Frank

doi:10.1002/0470862106.ia601

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

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Neese, Frank
Lehrstuhl für Theoretische Chemie, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany;
Research Department Wieghardt, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society;

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Citation

Sundararajan, M., Riplinger, C., Orio, M., Wennmohs, F., & Neese, F. (2009). Spectroscopic Properties of Protein‐Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches. In Encyclopedia of Inorganic Chemistry. Hoboken: John Wiley & Sons. doi:10.1002/0470862106.ia601.

Cite as: https://hdl.handle.net/21.11116/0000-0008-333E-A

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 → 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 P450_cam.