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Evgenii Kovrigin Marquette University Milwaukee, WI
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This site is dedicated to the software I am developing for the analysis of binding and conformational equilibria in proteins studied by NMR and other techniques. The software packages currently available are:
LineShapeKin Simulation 4
- LineShapeKin Simulation 4 --- the package for simulation of NMR line shapes and ITC profiles for a variety of the multi-site exchange models.
- Web-interface --- a beta-version is introduced in April 2012. This is the work-in-progress so your best option is still using LineShapeKin Simulation on a local computer.
- Web-interface --- a beta-version is introduced in April 2012. This is the work-in-progress so your best option is still using LineShapeKin Simulation on a local computer.
- Version history:
- Ver. 4.1 released in 2009
- Changes in ver. 4.1.5 (2012)
- includes a correction to U-R2 and U-R2L2 models
- MATLAB issue with Levenberg-Marquardt algorithm resolved
- spectral range is now checked to encompass frequencies of the species
LineShapeKin 3.2 (old software for fitting NMR line shapes with the two-state model)
- The NMR
line shape analysis program to fit experimental spectral data with
the 2-site exchange model. This is an update of version 3.1.
- Documentation
- Download
LineShapeKin 3.2
- Example of Sparky data I used for testing the program.
- Documentation
BiophysicsLab
- A new software package that enables both simulation and fitting of NMR line shapes for multii-state equilibria. See it at the dedicated web site http://biophysicslab.net/
Recommended reading on NMR analysis of exchange phenomena
There are numerous sources for the theory, which is at least 50 years old:
- The original McConnel's work: McConnell, H. (1958) Reaction rates by nuclear magnetic resonance, J. Chem. Phys. 28, 430-431.
- The classic textbook has a subchapters on that: Cavanaugh, J., Fairbrother, W. J., Palmer III, A. G., and Skelton, N. J. (2006) Protein NMR Spectroscopy: Principles and Practice, Academic Press
- Pretty sophisticated review: Rao, B. D. N. (1989) Nuclear magnetic resonance line-shape analysis and determination of exchange rates, In Methods in Enzymology Volume 176 ed., pp 279-311, Academic Press.
- many others
- My lectures from the course: Biomolecular NMR: Protein Dynamics and Binding I teach to the graduate students at the Medical College of Wisconsin PDF