Directory of Structure Calculation Software Resources

Home > Science > Chemistry > Nuclear Magnetic Resonance > Software > Structure Calculation Software

Resources in This Category

• CheShift

  http://www.cheshift.com/
  A protein structure validation server based on quantum mechanics computed chemical shifts.

• DINOSAUR

  http://www.nmr.chem.uu.nl/~abonvin/software.html
  A free Fortran suite of programs for structure refinement using direct NMR nOe restraints.

• MORASS

  http://www.nmr.utmb.edu/#mrass
  analyzes 2D NMR NOESY data from oligonucleotides and proteins to evaluate cross-relaxation rates from which interproton distances are obtained

• Scalar Coupling Constant

  http://www.stenutz.eu/conf/jhh.html
  Online calculation of proton-proton coupling constants from torsion angles or vice versa.

• SSIA - Simulation of Sterically Induced Alignment Tensor

  http://spin.niddk.nih.gov/bax/software/SSIA/index.html
  A program for predicting the magnitude and orientation of a sterically induced alignment tensor

• WebCocon

  http://cocon.nmr.de/
  The site offers the possibility to submit NMR correlation data (COSY, HMBC, others) from small molecules (ea natural products) and returns a complete set of constitutions compatible with this data. It is free for non comercial use, but not for download.

 

Home > Science > Chemistry > Nuclear Magnetic Resonance > Software > Structure Calculation Software

 

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