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Molecular Sophe: An Integrated Approach to the Structural Characterization of Metalloproteins: The Next Generation of Computer Simulation Software

  • Graeme R. Hanson
  • Christopher J. Noble
  • Simon Benson
Chapter
Part of the Biological Magnetic Resonance book series (BIMR, volume 28)

Herein we describe an integrated approach — Molecular Sophe — for determination of the molecular structure of redox active cofactors in metalloproteins from an analysis of their high-resolution EPR spectra. Molecular Sophe involves the computer simulation of continuous-wave and orientation-selective pulsed EPR and electron nuclear double resonance (ENDOR) spectra. As aids to the correct analysis of these spectra, calculation of energy level diagrams, transition roadmaps, and transition surfaces can also be performed. This approach, based on molecular structure, promises to revolutionize the three-dimensional molecular (geometric and electronic) characterization of paramagnetic materials using a combination of high-resolution EPR spectroscopy and quantum chemistry calculations.

Keywords

Paramagnetic Center Microwave Pulse Electron Spin Echo Envelope Modulation Spin Hamiltonian Parameter Common Object Request Broker Architecture 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag New York 2009

Authors and Affiliations

  • Graeme R. Hanson
    • 1
  • Christopher J. Noble
    • 1
  • Simon Benson
    • 1
  1. 1.Centre for Magnetic ResonanceThe University of Queensland St. LuciaQueenslandAustralia

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