Version 7c, December 2005

J. García de la Torre, M.L. Huertas y B. Carrasco. "HYDRONMR: Prediction of NMR relaxation of globular proteins from atomic-level structures and hydrodynamic calculations", Journal of Magnetic Resonance B, 138-146 (2000).

HYDRONMR is a computer program intended for the calculation of NMR relaxation of small, quasirigid macromolecules whose structure, with atomic resolution, is taken from a PDB file of atomic coordintes. For this purpose, the basic hydrodynamic quantities that are involved in dynamic NMR are evaluated in the same fashion as in the closely related HYDROPRO program. Then, HYDRONMR calculates NMR quantities like T1, T2, NOE, etc. for each residue of a globular protein (the 15N-H and 13Ca -H vectors are calculated by the program itself. Alternatively, an user-supplied list of vectors can be given. HYDRONMR also reports the translational diffusion coefficient, which is available, among other sources, from some NMR experiments.

If the computing time needed for the HYDRONMR calculation (2-3 minutes) is too long for your purposes, we provide another program, Fast-HYDRONMR which is externally identical program. Internally, this program employs an approximate procedure for the calculation of the diffusion tensor. The bias introduced for the approximation is, hopefully, not much larger than other computational or experimental errors. The main advantage is that Fast-HYDRONMR calculation is much faster, with CPU time of a few seconds.

For more details, see the HYDRONMR and HYDRONMR User Guide