Molecular Sophe, an integrated approach to the structural characterization of metalloproteins, The next generation of computer simulation software

Hanson, G. R., Noble, C. J. and Benson, S. (2009). Molecular Sophe, an integrated approach to the structural characterization of metalloproteins, The next generation of computer simulation software. In Graeme Richard Hanson and Lawrence J. Berliner (Ed.), High Resolution EPR: Applications to Metalloenzymes and Metals in Medicine (pp. 105-174) New York, United States: Springer. doi:10.1007/978-0-387-84856-3_4


Author Hanson, G. R.
Noble, C. J.
Benson, S.
Title of chapter Molecular Sophe, an integrated approach to the structural characterization of metalloproteins, The next generation of computer simulation software
Title of book High Resolution EPR: Applications to Metalloenzymes and Metals in Medicine
Place of Publication New York, United States
Publisher Springer
Publication Year 2009
Sub-type Research book chapter (original research)
DOI 10.1007/978-0-387-84856-3_4
Open Access Status
Year available 2009
Series Biological Magnetic Resonance
ISBN 9780387848563
0387848568
Editor Graeme Richard Hanson
Lawrence J. Berliner
Volume number 28
Chapter number 4
Start page 105
End page 174
Total pages 70
Total chapters 14
Collection year 2010
Language eng
Subjects 030606 Structural Chemistry and Spectroscopy
B1
030799 Theoretical and Computational Chemistry not elsewhere classified
030201 Bioinorganic Chemistry
890201 Application Software Packages (excl. Computer Games)
Abstract/Summary 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 molecularstructure, 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.
Q-Index Code B1
Q-Index Status Confirmed Code
Institutional Status UQ

 
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Created: Fri, 12 Mar 2010, 11:46:32 EST by Ms Lynette Adams on behalf of Centre For Magnetic Resonance