Protein Dynamics Software

These programs written in Matlab are available for free download.

  

RELAXFIT
A program for extracting relaxation rates (e.g. R1 or R2) from fitting experimental data to an exponentially decaying function.
Reference: Fushman et al., J. Mol. Biol. 266 (1997) 173.

zip tar.gz
  

DYNAMICS
A program for model-free analysis of 15N relaxation data.
Features isotropic, axially-symmetric and fully anisotropic models for the overall tumbling of the molecule, and monomer-dimer equilibration.

Reference: Fushman et al., J. Mol. Biol. 266 (1997) 173; Hall & Fushman, J. Biomol. NMR (2003) 27, 261.

zip tar.gz
  

ROTDIF
A program for the determination of the overall rotational diffusion tensor of a molecule from spin-relaxation data.
Features isotropic, axially-symmetric, and fully anisotropic models for the overall motion.

Reference: Fushman et al., Biochemistry 38 (1999) 10225-10230; Varadan et al., JMB 324 (2002) 637; Walker et al. J. Magn. Reson. (2004) 168, 336; Fushman et al, Progress NMR Spectroscopy, (2004) 44, 189.

for Matlab 6.5 and older versions for Matlab 7 and newer versions
   JCSA
A program for the determination of the spectral densities, J(w), and the 15N chemical shift anisotropy from the field dependence of 15N relaxation rates, R2, R1, and NOE. Requires relaxation data measured at 2 or more fields.
Features various methods of analysis, including independent assessment of the conformational exchange term, Rex.

Reference: Fushman et al., J. Amer. Chem. Soc. 121 (1999) 8577-8582.
zip tar.gz

ETAFIT
A program for the determination of the magnitude and orientation of the 15N chemical shift anisotropy from the field dependence of the ratio, h /R2, of the CSA/dipolar cross-correlation term h and the 15N transverse relaxation rate R2. Requires relaxation data measured at 2 or more fields.
Reference: Fushman et al., J. Amer. Chem. Soc. 120 (1998) 10947-10952.

zip  tar.gz

PICK
A program for automatic peak picking in a 2D spectrum given a reference peak list.
Features reading-in spectra produced with XWINNMR and full peak-list export/importability with XEASY.

zip tar.gz