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Fast simulations of multidimensional NMR spectra of proteins and peptides
Author(s) -
Vosegaard Thomas
Publication year - 2018
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.4663
Subject(s) - chemistry , nuclear overhauser effect , two dimensional nuclear magnetic resonance spectroscopy , nuclear magnetic resonance spectroscopy , spectroscopy , spectral line , nmr spectra database , j coupling , nuclear magnetic resonance , solid state nuclear magnetic resonance , pulse sequence , analytical chemistry (journal) , physics , stereochemistry , chromatography , quantum mechanics , astronomy
To simulate full multidimensional nuclear magnetic resonance 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 SIMulation Program for SOlid‐state NMR (SIMPSON) to calculate total correlation spectroscopy transfer amplitudes and average distances as a source for nuclear Overhauser effect spectroscopy transfer amplitudes. Simulated 1 H 1D, 2D total correlation spectroscopy, and 2D nuclear Overhauser effect spectroscopy nuclear magnetic resonance spectra of peptides with sequence Pro─Ala─Gly─Tyr─Asn and Asn─Phe─Gly─Ala─Ile─Leu and of ubiquitin are presented. In all cases, the simulations lasted from a few seconds to tens of seconds on a normal laptop computer.