Software

The following software is available upon request. The code is written by using Matlab (MathWorks, Natick, MA) software, and runs on PC or MacIntosh. Please contact Kurt Warncke if interested.

1. ESEEM simulation toolbox, OPTESIM, supporting electron (S=1/2) coupling to N nuclei of arbitrary nuclear spin (I) with automatic parameter optimization.

Please visit OPTESEM Website !

References for our use of this sofware:

Sun, L., Hernandez-Guzman, J., and Warncke, K. (2009) OPTESIM, a versatile toolbox for numerical simulation of electron spin echo envelope modulation (ESEEM) that features hybrid optimization and statistical assessment of parameters, J. Magn. Reson., (submitted).

2. Software for simulating EPR spectra of radical pairs. Includes hyperfine coupling.

A. Perturbation treatment (developed from Pilbrow's original code)

References for our use of this sofware:

Canfield, J. M. and Warncke, K. 2002. "Geometry of Reactant Centers in the CoII-Substrate Radical Pair State of Coenzyme B12-Dependent Ethanolamine Deaminase Determined by using Orientation-Selection-ESEEM Spectroscopy". J. Phys. Chem. B, 106, 8831-8841.
Canfield, J. M. and Warncke, K. 2005. "Active Site Reactant Center Geometry in the CoII-Product Radical Pair State of Coenzyme B12-Dependent Ethanolamine Deaminase Determined by Using Orientation-Selection-ESEEM Spectroscopy". J. Phys. Chem. B 109, 3053-3064.

B. Direct-diagonalization treatment.

References for our use of this sofware:

Canfield, J. M. 1997. "Approaching Magnetic Field Effects in Biology Using the Radical Pair Mechanism". Ph.D. Thesis, University of Illinois, Urbana-Champaign.
Canfield, J. M. and Warncke, K. 2002. "Geometry of Reactant Centers in the CoII-Substrate Radical Pair State of Coenzyme B12-Dependent Ethanolamine Deaminase Determined by using Orientation-Selection-ESEEM Spectroscopy". J. Phys. Chem. B, 106, 8831-8841.
Canfield, J. M. and Warncke, K. 2005. "Active Site Reactant Center Geometry in the CoII-Product Radical Pair State of Coenzyme B12-Dependent Ethanolamine Deaminase Determined by Using Orientation-Selection-ESEEM Spectroscopy". J. Phys. Chem. B 109, 3053-3064.

3. In the future, we will make available software for simulating ENDOR spectra. The program features a gui and vernier-driven adjustment of the parameters, with "real-time" manual matching of simulated to experimental spectrum.