Modeling of peptides and dilute spin NMR spectroscopy

Signal dispersion in the 1H NMR is only observed for folded polypeptides.

The NH-H NOE walk is a basic method of biomolecular NMR spectroscopy. The oligomeric polyhydroxylated scaffolds are characterized by this approach, too. Here is an expansion from the NOESY spectrum (600 MHz, 300 K, DMSO-d6) of the trimeric miniamyloid 51 which proves the uniform stereochemistry of the boronic ester linkage to the peptide.

Many examples of restrained molecular dynamics simulations can be found in our publications.

More details in the publication list.