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Default Fast simulations of multidimensional NMR spectra of proteins and peptides.

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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