Crystallography and NMR software
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CNS
(A. Brünger et al, Yale University) - Crystallography &
NMR System
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CCP4
(macromolecular crystallography program suite)
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DYANA
is a new program for NMR structure calculation that provides all functionality
of its predecessor, DIANA, and many new features - Peter Güntert
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DINOSAUR
- "A set of programs for structure refinement using direct NOE restraints"
- Alexandre Bonvin, while with the NMR
Group at Utrecht University, the Netherlands.
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IRMA2
"The IRMA procedure calculates distances from experimental NOE spectra
with the use of the full relaxation matrix approach". the
NMR Group at Utrecht University, the Netherlands.
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"O"
(protein crystallographic package)
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PROTEIN
(Wolfgang Steigemann) program system for the crystal structure
analysis of macromolecules
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TALOS
- TALOS is a database system for empirical prediction of phi and psi
backbone torsion angles using a combination of five kinds (HA, CA, CB,
CO, N) of chemical shift assignments for a given protein sequence. (courtesy
of the Ad Bax Group).
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X-PLOR
(A.
Brünger, Yale University)
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NMR processing and analysis pachages
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CORMA
" (COmplete Relaxation Matrix Analysis)
is a FORTRAN program for calculating the dipole-dipole relaxation matrix
for a system of protons and converting that to intensities expected for
a 2DNOE experiment." - UCSF, USA.
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CROSREL
- "a program for the analysis of ROESY and NOESY NMR data" - Bas R. Leeflang,
Utrecht, The Netherlands.
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DASHA
Model-Free Analysis of Protein Dynamics from Heteronuclear NMR Relaxation
Data, and DIFFC: Hydrodynamic calculations for proteins with known
spatial structure - both developed at the Shemyakin and Ovchinnikov Institute
of Bioorganic Chemistry, RAS, Moscow, Russia; General advising - Prof.
Alexander S. Arseniev.
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DSYMPC
"NMR SIMULATION AND ITERATION TOOLS FOR PCs" - G. Hdgele at al.,
Duesseldorf, Germany.
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FELIX
- NMR data processing, analysis and assignment program (Molecular Simulations).
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FIRM
- Full Iterative Relaxation Matrix
program. "Interactive program (fortran) for calculating NOEs of a structural
model using the relaxation matrix approach. Distances, corrected for the
effects of spin diffusion, can be back-calculated from experimetal NOEs
using a hybrid relaxation matrix. Includes features for simulating internal
motions". (S. Edmondson, Southern Illinois University).
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GAMMA
- "a library written for simulation of Nuclear Magnetic Resonance experiments"
- ref: S.A. Smith, T.O. Levante, B.H. Meier and R.R. Ernst (ETH, Switzerland);
Computer Simulations in Magnetic Resonance: An Object-Oriented Programming
Approach, Journal of Magnetic Resonance, November 1993, Series A.
(ftp link to ETH).
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Gifa
"The Gifa program is a multi-purpose NMR program. It is designed for the
processing, the display and the analysis of 1D, 2D & 3D NMR data-sets."
M.A.Delsuc, CBS, France.
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MARDIGRAS
"(Matrix Analysis of Relaxation for DIscerning
the Geometry of an Aqueous Structure) is a FORTRAN
program for calculating proton-proton distances from cross-peak intensities
measured from a 2D NOE experiment."- UCSF, USA.
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MestRe-C
- from Spain - MestRe-C 2.0 is a program designed to process and plot 1D
NMR spectra on PC’s running Windows 95/98/NT 4.0. It imports files from
most spectrometers and includes a number of useful tools (courtesy F. Javier
Sardina, Universidad de Santiago de Compostela, SPAIN).
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MEX
and CIFIT - Alex Bain: "For simulation of exchanged-broadened
lineshapes for uncoupled spin systems (MEX) and "to analyse selective inversion
experiments (Hoffman-Forsen) for slow chemical exchange (CIFIT).
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MORASS
- Multiple Overhauser Relaxation AnalysiS
and Simulation. "MORASS uses a full hybrid matrix eigenvalue/eigenvector
solution to the Bloch equations to derive cross-relaxation rates and interproton
distances. MORASS analyzes 2D NMR NOESY data from oligonucleotides and
proteins to evaluate cross-relaxation rates from which interproton distances
are obtained" - R.P. Meadows, C.B. Post, and D.G. Gorenstein, Purdue Univ.
USA.
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NMRPipe
- NMRPipe provides comprehensive facilities for Fourier processing of spectra
in one to four dimensions, as well as a variety of facilities for spectral
display and analysis. It is currently used in over 300 academic and commercial
laboratories (courtesy of the Ad Bax group).
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NUMARIT
- "A spin simulation/iteration package for the X32", by Kirk Marat.
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PERCH
- (PEak reseaRCH) - an integrated NMR-software package
for research, analytics and education. The spectral analysis and simulation
up to 10 spins is based on the program MLDC (Modified LAOCOON with Dipolar
Couplings)" - PERCH
Project, Univ. of Kuopio, FINLAND.
source
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PC Software: APT, DECAY,
DEPT, FIDUNK, FTNMR Simulator, HETJ-2D, HOMOJ-2D, IRREADER, NMRSM, UNKINP,
XHCORR from Dr. Harold M. Bell, Department of Chemistry, Virginia Polytechnic
Institute and State University, Blacksburg, VA, USA
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PRONTO Pronto:
The PROtein Nmr TOol - Mogens Kjaer, Carlsberg Laboratory,
Denmark. Source.
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RMN
- a Nuclear Magnetic Resonance (NMR) data processing program
for the Macintosh.
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SIMPSON
- (SIMulation Package for SOlid-state Nmr spectroscopy)
- A solid-state NMR simulation program with emphasis on ease of use. Multiple
pulses, spins, and dimensions. Input files written in Tcl demonstrate simulations
of 20 major solid-state experiments. Authors: Mads Bak and Jimmy T. Rasmussen
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Sparky
- Graphical NMR assignment program for proteins and nucleic acids. Runs
under Windows, Linux, or Unix.
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SwaN-MR
: "An NMR processing software for the Macintosh. It reads 1D,
2D, 3D and 4D spectra coming from many spectrometers and its feature list
is comparable to those of commercial packages". Giuseppe Balacco. Source
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V -
an interactive software system for MR signal processing. Source
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