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

Sundararajan, M., Riplinger, C., Orio, M., Wennmohs, F., & Neese, F. (2011). Spectroscopic Properties of Protein‐Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches. In R. A. Scott, & T. Storr (Eds.), Encyclopedia of Inorganic and Bioinorganic Chemistry. Hoboken: John Wiley & Sons. doi:10.1002/9781119951438.eibc0371.

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 Creators:
Sundararajan, Mahesh1, Author
Riplinger, Christoph1, Author
Orio, Maylis1, Author
Wennmohs, Frank1, Author              
Neese, Frank1, 2, Author              
Affiliations:
1Lehrstuhl für Theoretische Chemie, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, ou_persistent22              
2Research Department Neese, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society, ou_3023879              

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Free keywords: QM/MM; DFT; ab initio; spectroscopy; bacteriorhodopsin; compound I; plastocyanin
 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 P450cam.

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Language(s): eng - English
 Dates: 2011-12-15
 Publication Status: Published online
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/9781119951438.eibc0371
 Degree: -

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Title: Encyclopedia of Inorganic and Bioinorganic Chemistry
Source Genre: Encyclopedia
 Creator(s):
Scott, Robert A.1, Editor
Storr, Tim2, Editor
Affiliations:
1 University of Georgia, Athens, GA, USA, ou_persistent22            
2 Simon Fraser University, Burnaby, BC, Canada, ou_persistent22            
Publ. Info: Hoboken : John Wiley & Sons
Pages: - Volume / Issue: - Sequence Number: - Start / End Page: - Identifier: ISBN: 9781119951438