NESSY

NMR Relaxation Dispersion Spectroscopy Analysis Software


Synopsis

Analyse NMR relaxation dispersion data of either CPMG or R1p (R1rho) dispersion experiments.

Description

NESSY is an open source software to analyse NMR relaxation dispersion data of either CPMG or R1p (R1rho) dispersion experiments. The graphical interface enables simple management of large experimental data sets and simple and automated analysis. NESSY automatically calculates effective transverse relaxation rate (R2eff) and performs model selection between different relaxation dispersion models.

Features:

  • Calculation of effective transverse relaxation rate (R2eff)
  • Models for 1 - 9 exchanging states
  • Analysis of multiple data set (global fit)
  • Analysis of CPMG relaxation dispersion experiments
  • Analysis of R1rho spin lock relaxation dispersion experiments
  • Model-selection between different models
  • Akaike information criteria (AIC) model selection
  • F-test for model selection
  • Grid search for estimation of parameters
  • Chi2 curvefit and model selection
  • Levenberg-Marquardt algorithm (least squares curve fitting)
  • Monte Carlo simulations for estimation of uncertainities of extracted parameters
  • Extraction of exchange rate (Rex), exchange konstant (kex), population of exchanging states (pa, pb), chemical shift differences (dw)
  • Color and width coded structures (pdb)
  • Calculation of Free Energy
  • van't Hoff analysis (linear and non-linear model)
  • Transition state theory (using Eyring equation)
  • Hydrogen-Deuterium (H/D) exchange
  • 2D and 3D plotting
  • Creation of energy landcapes

URL

http://wiki.nmr-relax.com/NESSY

Versions

NMRbox Version Software Version
1.0.0 12.3.1,
2.0.0 12.3.1,
3.0.0 12.3.1,

Keywords

    No keywords recorded for this software package yet.

Citations

Automated NMR relaxation dispersion data analysis using NESSY
Bieri Michael, Gooley Paul R,
BMC bioinformatics. 2011; 12(1): 421