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 is available. It is slow but does not require a local MATLAB installation.
UPDATE: Web interface is currently not functional because of the recent server crash but will be back online soon...
- Reference: Kovrigin EL NMR line shapes and multi-state binding equilibria (2012) JBNMR 53, 257-270 (available upon request).
- 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
Integrative Data Analysis Platform (IDAP)
- IDAP is a general-purpose software package for simulation and data fitting. The main feature of IDAP is its ability to simultaneously fit different types of data. Each data set may have its own equations with some of the parameters shared with other datasets/equations. This way one has global fitting parameters, which are optimized with respect to all data, as well as local ones only fit against the specific dataset. The software is developed using MATLAB object-oriented language to allow easy modification and extension by the user.
- One of the most developed uses of IDAP is fitting of NMR spectral line shapes to obtain thermodynamic and kinetic information.
- Documentation to IDAP is online as well as included with the code. However, online version is constantly updated in response to user's feedback therefore is the best reference source: Online Manual
- The MATLAB code is free to academic scientists subject to term of an academic license. A commercial license is available to for-profit users. To obtain IDAP, please, email Evgenii Kovrigin at:
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.