A primary goal of metabolomics studies is to fully characterize the small-molecule
composition of complex biological and environmental samples. However, despite advances …

Protein–protein interactions are vital to biological processes, but the shape and size of their
interfaces make them hard to target using small molecules. Cyclic peptides have shown …

The conformational analysis of macrocycles is a complex and challenging problem. There
are many factors that contribute to this complexity. These include a large number of degrees …

Compared with rapid accumulation of protein sequences from high-throughput DNA
sequencing, obtaining experimental 3D structures of proteins is still much more difficult …

It is well established that intramolecular hydrogen bonding and N-methylation play important
roles in the passive permeability of cyclic peptides, but other structural features have been …

The chameleonic behavior of cyclosporin A (CsA) was investigated through conformational
ensembles employing multicanonical molecular dynamics simulations that could sample the …

An emerging class of therapeutic molecules are cyclic peptides with over 40 cyclic peptide
drugs currently in clinical use. Their mode of action is, however, not fully understood …

Conformational ensembles of eight cyclic hexapeptide diastereomers in explicit
cyclohexane, chloroform, and water were analyzed by multicanonical molecular dynamics …

Effective strategies for mimicking α-helix and β-strand epitopes have been developed,
producing valuable inhibitors for some classes of protein–protein interactions (PPIs) …

While a new therapeutic cyclic peptide is approved nearly every year, docking large
macrocycles has remained challenging. Here, we present a new version of our peptide …