Molecular dynamics (MD) simulations are a powerful tool to follow the time evolution of
biomolecular motions in atomistic resolution. However, the high computational demand of …

Membrane-traversing peptides offer opportunities for targeting intracellular proteins and oral
delivery. Despite progress in understanding the mechanisms underlying membrane …

Direct-acting antiviral regimens have transformed therapeutic management of hepatitis C
across all prevalent genotypes. Most of the chemical matter in these regimens comprises …

Cyclic peptides have received increasing attention over the recent years as potential
therapeutics for “undruggable” targets. One major obstacle is, however, their often relatively …

Vancomycin is the front-line defense and drug of choice for the most serious and life-
threatening methicillin-resistant Staphylococcus aureus (MRSA) infections. However, poor …

Conformation-dependent 3D descriptors have been shown to provide better predictions of
the physicochemical properties of macrocycles than 2D descriptors. However, the …

We evaluated a workflow to reliably sample the conformational space of a set of 47 peptidic
macrocycles. Starting from SMILES strings, we use accelerated molecular dynamics …

Macrocyclic peptides show promise in targeting high-value therapeutically relevant binding
sites due to their high affinity and specificity. However, their clinical application is often …

Grid Inhomogeneous Solvation Theory (GIST) has proven useful to calculate localized
thermodynamic properties of water around a solute. Numerous studies have leveraged this …

Proteolysis targeting chimeras represent a class of drug molecules with a number of
attractive properties, most notably a potential to work for targets that, so far, have been in …