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LineShapeKin software package interactive extraction of the NMR line shape data from a series of 2D HSQC spectra and performs data fitting and graphic presentation of the results. LineShapeKin allows fitting of the titration data on both per-residue basis as well as globally and uses Akaikes Information Criterion to assess the likelihood of the two alternative hypotheses. LineShapeKin is free academic software available to download to scientific community.

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MARQUETTE UNIVERSITY

EVGUENI KOVRIGUINE

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MIL●●●KEE , WI, 53201

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EVGUENI KOVRIGUINE

CHEMISTRY●●●●●●●●● BOX 1881

MIL●●●KEE , WI, 53201

US

1.41●●●●7859

EV●●●●●●●●●●●●●●●●@MARQUETTE.EDU

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EVGUENI KOVRIGUINE

CHEMISTRY●●●●●●●●● BOX 1881

MIL●●●KEE , WI, 53201

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1.41●●●●7859

EV●●●●●●●●●●●●●●●●@MARQUETTE.EDU

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LineShapeKin Home | lineshapekin.net Reviews

<META> DESCRIPTION

LineShapeKin software package interactive extraction of the NMR line shape data from a series of 2D HSQC spectra and performs data fitting and graphic presentation of the results. LineShapeKin allows fitting of the titration data on both per-residue basis as well as globally and uses Akaikes Information Criterion to assess the likelihood of the two alternative hypotheses. LineShapeKin is free academic software available to download to scientific community.

<META> KEYWORDS

1 NMR line shape analysis

2 HSQC titration

3 protein-ligand interaction

4 protein-protein interaction

5 binding kinetics

6 association kinetics

7 fast

8 slow and intermediate exchange

9 simulation of NMR line shapes

10 statistical hypothesis testing

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kovrigin lab,chemistry department,contact evgenii kovrigin,lineshapekin simulation 4,idap,fluorescence2d,reference kovrigin el,version history,itc data analysis,lineshapekin 3 2,documentation,biophysicslab,downloads,current distribution

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LineShapeKin Home | lineshapekin.net Reviews

https://lineshapekin.net

LineShapeKin software package interactive extraction of the NMR line shape data from a series of 2D HSQC spectra and performs data fitting and graphic presentation of the results. LineShapeKin allows fitting of the titration data on both per-residue basis as well as globally and uses Akaikes Information Criterion to assess the likelihood of the two alternative hypotheses. LineShapeKin is free academic software available to download to scientific community.

INTERNAL PAGES

lineshapekin.net

1

IDAP Manual

http://www.lineshapekin.net/Global_Analysis/IDAP/docs/index.htm

Model derivations, implementation and testing. General concepts and structure of the project. Concepts of data fitting algorithms. Dataset class and objects: structure and function. TotalFit class and objects: structure and function. Titration superclass and its subclasses. Model derivations, implementation and testing. Contains definitions, derivation of equations and test simulations for:. To compute equilibrium concentrations of species in solution. NMR line shape models. 1D NMR line shapes.

2

LineShapeKin - Read Me

http://www.lineshapekin.net/LineShapeKin_ver3.1/LineShapeKin/readme.html

NMR Lineshape Analysis for Determination of Association Kinetics. Version 3.1, 3.2. Release 3/30/08, 06/06/09. Contents of the package and getting started. Has been developed to work with Sparky. Version 3.113. Likely it will work with other versions. Has to be above version 6 and include Optimization. See full LineShapeKin User Manual. The M-code of the package. Documentation and user manual. Examples of fitting, statistical testing and Direct Parameter Mapping sessions. User Data/Matlab fitting -.

3

LineShapeKin download instructions

http://www.lineshapekin.net/Distribution-06-06-09/LineShapeKin_3.2/README.htm

Extension for extraction of spectral data. You need to have Sparky. Installed and follow my instructions below to install Sparky extensions and necessary Python libraries. Not all of the files in these libraries are needed for LineShapeKin. I will trim the libraries in the future releases. They don't take much space however.). Installation takes three simple steps:. Install my Python Library. Install my Sparky Extensions. Download Sparky extensions: Sparky-Python.zip. LineShapeKin 3.2.zip.

4

LineShapeKin Simulation Manual

http://www.lineshapekin.net/LineShapeKin_Simulation_4.1/index.htm

Simulation of NMR titrations line shapes and Isothermal Titration Calorimetry profiles in the exchanging systems with coupled equilibria. Getting Started with LineShapeKin Simulation. Technical Description for Experienced Users.

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Marquette University, Milwaukee, WI. Kovrigin Laboratory developed several software packages for the analysis of binding and conformational equilibria in proteins studied by NMR and other techniques:. Old LineShapeKin 3.2. The package for simulation of NMR line shapes and ITC profiles for a variety of the multi-site exchange models. NMR line shapes and multi-state binding equilibria. 2012) JBNMR 53, 257-270 (available upon request). Ver 41 released in 2009. Changes in ver. 4.1.5 (2012). Superseded by IDA...

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