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.