www.freechemical.info

338 Database entries



NMRPipe


Ratings:    6  votes
Please vote:   

OS: Linux, Windows, Mac, ...

License: Freeware, Registration





NMRPipe is an extensive software system for processing, analyzing, and exploiting NMR spectroscopic data. An NMRPipe installation also provides such facilities as NMRDraw, NMRWish, TALOS, DYNAMO, MFR, and ACME.

Features:

Interpret parameters for conversion of Bruker, Varian, and JEOL Delta format data, with conversion of time-domain data and adjustment for digitial oversampling. General-purpose format conversion tools are also provided. (bruk2pipe var2pipe delta2pipe bin2pipe bruker varian delta conv.tcl).
Process, rephase and display multidimensional data, including options for MEM and LP reconstruction (nmrPipe nmrDraw).
Rapid and Effective Automated Peak Detection for 1D-4D (nmrDraw nmrWish).
Extensive Line-Shape fitting functions, including direct fitting of pseudo-3D data such as relaxation series or J-modulated series (autoFit.tcl showEvolve.tcl fitXY.tcl relax.tar.Z jmod.tar.Z).
Create simulated time or frequency domain data (autoFit.tcl simSpecND simTimeND sim3d.tar.Z).
Create and draw strip plots, projections, and overlays (scroll.tcl stripPlot.tcl proj3D.tcl view2D.tcl). Latest options include strip plots for multiple spectra, with drag and drop options to adjust strip order (valpha.tar).
Predict protein backbone angles based on backbone chemical shifts (talos.tcl vina.tcl rama.tcl).
Simulate and display protein backbone chemical shifts based on backbone angles (nmrWish DC showCS.tcl mfr.tar.Z).
Calculate J-couplings from Karplus parameters (nmrWish mfr.tar.Z).
Simulate or fit and display Dipolar Couplings (nmrWish DC mfr.tar.Z).
Estimate protein alignment tensor parameters from measured dipolar couplings without prior knowledge of the structure. (nmrWish mfr.tcl mfr.tar.Z).
Visualize tensor parameters with respect to a PDB file. (rotDC.tcl rotPCS.tcl mfr.tar.Z).
List or display Protein PDB backbone and sidechain angles, vizualize ramachandran trajectory for one or more proteins or fragments (angles.tcl dynAngles.tcl scrollRamaCS.tcl mfr.tar.Z dyn.tar.Z).
Analyze Protein PDB for H-bonds and secondary structure and turn classification (ss.tcl dyn.tar.Z). Find coordinate or torsion RMSD between two or more structures, form overlay (ov.tcl dyn.tar.Z).
Simulated annealing structure calculation, incluing NOEs, J-coupling, torsion restraints, radius of gyration, pseudo-contact shifts, and dipolar couplings (dyn.tar.Z).
Search the PDB Database for NMR Parameter Homology (mfr.tar.Z).

http://spin.niddk.nih.gov/bax/software/NMRPipe/



webmaster@freechemical.info