Nuclear Magnetic Resonance Group
The Nuclear Magnetic Resonance Group offers the following NOE simulation programs:
A 2D NOESY Program in Mathematica v 2.1
This program calculates the time dependence of the diagonal and crosspeaks in a 2D NOESY experiment for a system undergoing chemical exchange using the full relaxation matrix.
Input parameters include the interatomic distance matrix (in ?), the number of spins, NS, the fraction of bound ligand (PB), correlation times tauB and tauF corresponding to the bound and free ligand, respectively, and the reduced exchange rate k. RhostarB and RhostarF represent relaxation contributions other than the dipolar interactions with the spins included in the matrix. RhostarB is typically considered to correspond to a "leakage" term and often set equal to 1 s-1.
The program is an extension of the Mathematica Relaxation Matrix calculation for a rigid, isotropically reorienting molecule developed by Shriver (Khan et al., Biochemistry 29: 5743; 1990), and is described by London et al. (J. Magn. Reson. 97:79-98; 1992). It is currently running in Mathematica v 2.1.
A 2D NOESY Program in Mathematica v 2.1 for ILOE Calculations
The program calculates ILOE buildup curves as described by London, RE.
Theoretical analysis of the inter-ligand overhauser effect: A new approach for mapping structural relationships of macromolecular ligands. J MAGN RESON 141 (2): 301-311 DEC 1999.
The program is in the form of a mathematica Notebook.