Moritz Winger

TL;DR: The helical propensity modification is tested using the benchmark proteins hen egg-white lysozyme, fox1 RNA binding domain, chorismate mutase and the GCN4-p1 peptide and good agreement with a range of primary experimental data is obtained.

TL;DR: The parameters of the CG water model place it at physiological temperatures well into the solid phase of the phase diagram, and the results suggest that when using a non-bonded interaction-cutoff radius of 1.4 nm a time step of maximally 10 fs should be used, in order not to produce energy sinks or wells.

TL;DR: The synthesis of thioditaloside (TDT) and crystal structures of the galectin‐3 carbohydrate recognition domain in complexes with TDT and TDG are reported, and the different abilities of galactose and talose to anchor to the protein correlate with molecular dynamics studies, likely explaining the relative disaccharide binding affinities.

TL;DR: In this article, the stability and conformation of double-stranded and single-standed amyloses and cellulose oligomers containing 9 sugar moieties in solution as a function of solvent composition, ionic strength, temperature, and methylation state were monitored.

TL;DR: This study develops potent inhibitors that target a structural feature within the hPIV type 3 haemagglutinin-neuraminidase (hPIV-3 HN) and provides an antiviral preclinical candidate and a new direction towards the discovery of potential anti-parainfluenza drugs.