New paper in JACS Au on the influence of osmolytes on the relative residence time and the experimental binding constant of proflavine to chymotrypsin. In a joint computational and experimental study, in collaboration with Prof. Roland Winter's group (TU Dortmund), it was found that osmolytes modulate the interactions between the ligand proflavine and the residues of the catalytic triad of chymotrypsin by modifying the solvent environment at the active site. Additionally, a strong correlation was found between the calculated ligand residence times and experimentally determined binding constants, in the presence of different osmolytes.
Congratulations to Julio and Joel!