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636. NOEMOL: Nuclear Overhauser Effects in NMR Spectroscopy
by Mark J. Forster, NIBSC, Blanche Lane, South Mimms, Hertfordshire, England NOEMOL is a computer program for modelling Nuclear Overhauser Effects observed in NMR spectroscopy. The program also provides an unsophisticated molecular graphics capability, allowing the user to load, rotate, scale and translate three-dimensional molecular models. This facility is provided to allow the user to interactively specify the spins (Hydrogens) to be perturbed in the simulated NOE experiment and identify those to be observed. The program can currently simulate one-dimensional NOE experiments corresponding to selective initial saturation or inversion and also selective saturation during the NOE timecourse. The two-dimensional NOESY experiment can be simulated in one of two ways. Individual rows or columns of the NOESY matrix can be simulated as one-dimensional selective initial saturation experiments. The whole NOESY matrix can be calculated (at a single mixing time) using either numerical integration or eigenvalue-eigenvector schemes. These naturally give the same simulated result. It must be emphasized that NOEMOL computes only the intensity of the NOESY matrix coefficients. Simulation of a realistic simulated NOESY spectrum also requires full information on the chemical shifts of all Hydrogens present as well as a full description of the (possibly unresolved ) H-H coupling constants for the system. The program does not currently simulate rotating frame Overhauser NOESY experiments nor is any form of 3D NOE spectrum simulation available. Lines of Code: 10,280 C (Silicon Graphics) |