Molecular dynamics simulations are well established for the study of biomolecular systems.
Within these simulations, energy functions known as force fields are used to determine the …

This review aims to examine literature where different force fields are compared by their
performances in conformational analysis and searching of organic molecules …

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 …

Infrared photodissociation analyses are supported by theoretical calculations that allow a
trustworthy interpretation of experimental spectra of gaseous ions. B3LYP calculations 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 …

Single-conformation infrared spectra in the amide I and amide II regions have been
recorded for a total of 34 conformations of three α-peptides, three β-peptides, four α/β …

Understanding the relation between the gas-phase structure of biological molecules and
their solution-phase structure is important when attempting to use gas-phase techniques to …

Identification of the most stable structure (s) of a system is a prerequisite for the calculation of
any of its properties from first-principles. However, even for relatively small molecules …

Calculated structures of the two most stable conformers of a protonated decapeptide
gramicidin S in the gas phase have been validated by comparing the vibrational spectra …

Atomic-level understanding of the dynamic feature of host–guest interactions remains a
central challenge in supramolecular chemistry. The remarkable guest binding behavior of …