Macrocycles are of considerable interest as highly specific drug candidates, yet they
challenge standard conformer generators with their large number of rotatable bonds and …

Accelerated Molecular Dynamics (aMD) is a promising enhanced sampling method to
explore the conformational space of biomolecules. However, the large statistical noise in …

A new cyclic enantiopure β-amino acid, named β-Morph, containing the morpholino ring,
was obtained in gram scale starting from an α-D-glucopyranose enantiopure material …

Estimating the correct binding modes of ligands in protein–ligand complexes is crucial not
only in the drug discovery process but also for elucidating potential toxicity mechanisms. In …

The use of enhanced sampling molecular dynamics simulations to facilitate the folding of
proteins is a relatively new approach which has quickly gained momentum in recent years …

Chemosensory perception in insects involves a broad set of chemosensory proteins (CSPs)
that identify the bouquet of chemical compounds present in the external environment and …

Molecular dynamics (MD) simulation is a natural method for the study of flexible molecules
but at the same time is limited by the large size of the conformational space of these …

Here, we demonstrate a method to capture local dynamics on a time scale 3 orders of
magnitude beyond state-of-the-art simulation approaches. We apply accelerated molecular …

Peptaibols are a special class of fungal peptides with an acetylated N-terminus and a C-
terminal 1, 2-amino alcohol along with non-standard amino acid residues. New peptaibols …

The Tau protein plays an important role due to its biomolecular interactions in
neurodegenerative diseases. The lack of stable structure and various posttranslational …