Welcome to the webpage of NESSY.
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 autamatically 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
 Modelselection between different models
 Akaike information criteria (AIC) model selection
 Ftest for model selection
 Grid search for estimation of parameters
 Chi2 curvefit and model selection
 LevenbergMarquardt 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 nonlinear model)
 Transition state theory (using Eyring equation)
 HydrogenDeuterium (H/D) exchange
 2D and 3D plotting
 Creation of energy landcapes
Compatibility:
 NESSY runs on Windows, Mac and Linux operating systems
 Written in Python for maximal performance
 Import of peaklists:
 Space or tabulator separated
 Semicolon separated
 CcpNmr
 Sparky
 XEASY
 NMR View
 any text file
 Import of VD lists (Bruker)
 Import of Bruker Protein Dynamics Center Project
 PyMOL
 Excell, OpenOffice...
Results generated by NESSY:
 Plots in PNG, SVG, PS, EPS and PDF format (see following points)
 Exchange konstant kex
 Exchange rate Rex
 Population of exchanging states (pa, pb)
 Shift differences
 Curvefit to different models
 Model selection
 CSV file of results for Excell, OpenOffice...
 Colour coded structures (using PyMOL)



Windows 7 
OSX 10.6 
Ubuntu 11.04 
Reference
Automated NMR relaxation dispersion data analysis using NESSY, M. Bieri and P. Gooley, BMC Bioinformatics 2011, 12:421
Acknowledgements



Rowden White Foundation 
