DOSY-NOESY: diffusion-ordered NOESY.
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Diffusion↗
Biomedical subjects
E K Gozansky
Publications and source records attributed to E K Gozansky.
Exact vs approximate methods for simulation of 3D NOE-NOE spectra.
An exact full matrix analysis of 2D NOESY spectroscopy has been extended to 3D homonuclear NOE-NOE spectroscopy and applied to the simulation of NOE-NOE spectra of the Dickerson dodecamer d(CGCGAATTCGCG)2 and a tandem GA mismatched decamer deoxynucleotide duplex d(CCAAGATTGG)2. The exact method has been compared with the approximation method based on Taylor expansions. It has been found that the approximations using one or two terms in the Taylor expansion series are generally inadequate for simulations of 3D NOE-NOE volumes and fail at very short mixing times, depending on the motional properties of the biomolecule in question. Specifically, the first-order approximation fails at tau c tau m > or = 1.8 x 10(-10) s2 for both the dodecamer and the decamer if an RMS error in the volumes of < 50% is desired.
Adenine↗
A hybrid-hybrid matrix method for 3D NOE-NOE data analysis.
A hybrid-hybrid matrix method is described that quantitatively analyzes 3D NOE-NOE NMR data. Experimental 3D data are merged with simulated 3D data to create a hybrid 3D NOE-NOE spectrum. This is then deconvoluted into a 2D hybrid NOESY spectrum. The deconvoluted, 2D hybrid NOESY spectrum can then be merged with other 2D NOESY experimental data along with additional simulated 2D data as necessary to create a hybrid-hybrid 2D NOE volume matrix. This hybrid-hybrid volume matrix is then used with the complete relaxation program, MORASS, to calculate a rate matrix, and the resulting distances taken from the off-diagonal cross-relaxation rates can then be utilized in a distance geometry or restrained molecular-dynamics refinement of the structure. This process is repeated until a satisfactory agreement between the calculated and observed 3D volumes is obtained. This hybrid-hybrid matrix method retains computational efficiency and utilizes the resolution of the 3D data set while retaining any information content of the available 2D data. The initial tests of the deconvolution algorithm give high correlation results even with the introduction of random error into the 3D data set. Our results suggest that the hybrid-hybrid matrix method for analysis of 3D NOE-NOE spectra may provide a viable tool in the refinement of large molecules.
Algorithms↗