Related ArticlesFast simulations of multidimensional NMR spectra of proteins and peptides.
Magn Reson Chem. 2017 Sep 06;:
Authors: Vosegaard T
Abstract
To simulate full multidimensional NMR spectra of peptides and proteins in a reasonable time frame, a strategy for separating the time-consuming full-density matrix calculations from the chemical shift prediction and calculation of coupling patterns is presented. The simulation setup uses SIMPSON to calculate TOCSY transfer amplitudes and average distances as a source for NOESY transfer amplitudes. Simulated (1) H 1D, 2D TOCSY, and 2D NOESY NMR spectra of peptides with sequence PAGYN and NFGAIL and of ubiquitin are presented. In all cases, the simulations lasted from a few seconds to tens of seconds on a normal laptop computer.
PMID: 28879664 [PubMed - as supplied by publisher]
Fast and accurate MAS-DNP simulations of large spin ensembles #DNPNMR
From The DNP-NMR Blog:
Fast and accurate MAS-DNP simulations of large spin ensembles #DNPNMR
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Mentink-Vigier, F., S. Vega, and G. De Paepe, Fast and accurate MAS-DNP simulations of large spin ensembles. Phys. Chem. Chem. Phys., 2017. 19(5): p. 3506-3522.
https://www.ncbi.nlm.nih.gov/pubmed/28093594
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Application of iterative soft thresholding for fast reconstruction of NMR data non-uniformly sampled with multidimensional Poisson Gap scheduling
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Abstract The fast Fourier transformation has been the gold standard for transforming data from time to frequency domain in many spectroscopic methods, including NMR. While reliable, it has as a drawback that it requires a grid of uniformly sampled data points. This needs very long measuring times for sampling in multidimensional experiments in all indirect dimensions uniformly and even does not allow reaching optimal evolution times that would...
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Multidimensional NMR spectroscopy can be speeded up by limited radial sampling of the time-domain evolution data. The resulting frequency-domain projections are used to reconstruct the full NMR spectrum. New algorithms are proposed to suppress back-projection artifacts while retaining optimum sensitivity. The method is illustrated by...
Fast simulations of multidimensional NMR spectra of proteins and peptides.
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