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Home / Science / Chemistry / Nuclear Magnetic Resonance / Software / Structure Calculation Software
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Web Sites
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- ARIA - Ambiguous Restraints for Iterative Assignment; automated NOE assignment and NMR structure calculation.
www.pasteur.fr/recherche/unites/Binfs/aria
- CYANA - Combined assignment and dynamics algorithm for NMR applications; a program package for the structure calculation of macromolecules based on NMR, for sale.
www.guentert.com
- DINOSAUR - A free Fortran suite of programs for structure refinement using direct NMR nOe restraints.
www.nmr.chem.uu.nl/~abonvin/dinosaur.html
- DL Poly - A parallel molecular dynamics simulation package
www.dl.ac.uk/TCSC/Software/DL_POLY/main.html
- EGO - A parallel program for molecular dynamics simulations of biomolecules.
www.lrz-muenchen.de/~heller/ego
- FleXX - FlexX is a computer program for predicting protein-ligand interactions
cartan.gmd.de/flexx
- GRAMM (Global Range Molecular Matching) - A program for modeling protein docking.
reco3.musc.edu/gramm
- GROMOS - Molecular dynamics for the study of biomolecular systems, including the derivation of 3D molecular structure from NMR data.
igc.ethz.ch/gromos
- LinuxNMR - A guide to use free available programs for the structure elucidation of proteins
www.nmrfam.wisc.edu/~volkman/LinuxNMR/index.html
- MARDIGRAS - is a FORTRAN program for calculating proton-proton distances from cross-peak intensities measured from a 2D NOE experiment.
picasso.ucsf.edu/mardihome.html
- Moldy - General-purpose molecular dynamics simulation program
www.earth.ox.ac.uk/~keith/moldy.html
- MORASS - analyzes 2D NMR NOESY data from oligonucleotides and proteins to evaluate cross-relaxation rates from which interproton distances are obtained
www.nmr.utmb.edu/#mrass
- NAMD - Scalable Molecular Dynamics - High-performance simulation of large biomolecular systems
www.ks.uiuc.edu/Research/namd
- SANDER - Simulated annealing with NMR-derived energy restraints, part of AMBER molecular dynamics.
www.amber.ucsf.edu/amber/amber.html
- Spectrum Research, LLC. - Develops and sells Computer Assisted Structure Eluicidation (CASE) programs to the pharmaceutical, biotech and chemical industries.
www.specres.com
- SSIA - Simulation of Sterically Induced Alignment Tensor - A program for predicting the magnitude and orientation of a sterically induced alignment tensor
spin.niddk.nih.gov/bax/software/SSIA/index.html
- SWISS-MODEL - SWISS-MODEL is an Automated Protein Modelling Server running at the GlaxoWellcome Experimental Research in Geneva, Switzerland.
www.expasy.ch/swissmod/SWISS-MODEL.html
- X-PLOR - A free Fortran molecular dynamics package with several NMR refinement options including using nOe data as a potential energy term.
xplor.csb.yale.edu/xplor-info
- YASARA - (Yet Another Scieitific Artificial Reality Application) is an interactive real-time molecular dynamics program.
ajax.kfunigraz.ac.at/~kriegere/index.htm
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