Fast simulations of multidimensional NMR spectra of proteins and peptides.
Related Articles Fast 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]
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