Combined IR and UV laser spectroscopic techniques in molecular beams merged with
theoretical approaches have proven to be an ideal tool to elucidate intrinsic structural …

Gas-phase, double resonance IR spectroscopy has proven to be an excellent approach to
obtain structural information on peptides ranging from single amino acids to large peptides …

The NCI (Non-Covalent Interactions) method, a recently-developed theoretical strategy to
visualize weak non-covalent interactions from the topological analysis of the electron density …

Despite of being ubiquitous in proteins, NHbackbone··· S hydrogen bonds linking the sulfur
atom of methionine or cysteine to backbone NH groups remain poorly documented. Here …

We demonstrate how quantum chemical Hartree–Fock (HF) or density functional theory
(DFT) optimizations with small basis sets of peptide and water cluster structures are …

The well-known correlation between structure and functionality has motivated generations of
scientists to intensively investigate the structural behaviour of peptide and protein systems …

The formation of monohydrates of capped phenylalanine model peptides, CH3-CO-Phe-
NH2 and CH3-CO-Phe-NH-CH3, in a supersonic expansion has been investigated using …

Chirality reversal of a residue in a peptide can change its mode of binding to a metal ion, as
shown here experimentally by gas-phase IR spectroscopy of peptide− metal ion complexes …

This chapter examines the structural characterisation of isolated neutral amino-acids and
peptides. After a presentation of the experimental and theoretical state-of-the-art in the field …

In addition to the classical N–H⋯ OC non-covalent interaction, less conventional types of
hydrogen bonding, such as N–H⋯ S, may play a key role in determining the molecular …