The water-soluble glutathione-protected [Au25 (GSH) 18]− 1 nanocluster was investigated
by integrating several methodologies such as molecular dynamics simulations, essential …

In this paper, we investigate the secondary structure of the Piv-Pro-d-Ser-NHMe peptide by
means of nuclear magnetic resonance (NMR) and electronic circular dichroism (ECD) …

Effects of the conformational dynamics of 2-PET protective ligands on the electronic circular
dichroism (ECD) of the chiral Au38 (SC2H4Ph) 24 cluster are investigated. We adopt a …

Small-and medium-sized cyclopeptides have been found to have extensive bioactivities and
have drawn much attention from medicinal chemists. In the work described in this paper …

The present study consists in a novel computational protocol to model the UV‐circular
dichroism spectra of solvated species. It makes use of quantum‐chemical calculations on a …

Cyclic peptides have been widely explored as new chemical modalities in drug design, yet
the structural study of bioactive cyclic peptides is often difficult due to the irregular …

Intrinsically disordered proteins and intrinsically disordered regions are frequently enriched
in charged amino acids. Intrinsically disordered regions are regularly involved in important …

The zwitterionic l-tripeptide glycylphenylalanylglycine self-assembles into very long
crystalline fibrils in an aqueous solution, which causes the formation of an exceptionally …

Detailed structural investigation and exploration of the potential clinical indications are
necessary for the drug reevaluation of newly-approved drugs. Crizotinib is a potent and …

In this paper, we propose to compute the electronic circular dichroism (ECD) spectra of
chiral molecules using a real-time propagation of the time-dependent Schrödinger equation …