Julien Michel

TL;DR: This work has generated the first small molecule targeting the von Hippel–Lindau protein, the substrate recognition subunit of an E3 ligase, and an important target in cancer, chronic anemia, and ischemia, and obtained the crystal structure of VHL bound to the most potent inhibitor.

TL;DR: The purpose of this article is to provide an overview of the current capabilities of free energy calculations and to discuss the applicability of this technology to drug discovery.

TL;DR: Free-energy perturbation calculations were carried out in the context of Monte Carlo statistical mechanics simulations to investigate ligand series that feature displacement of ordered water molecules in the binding sites of scytalone dehydratase, p38-alphaMAP kinase, and EGFR kinase.

TL;DR: Testing of JAWS on five diverse examples demonstrates its accuracy in locating hydration sites in comparison to results from high-resolution crystal structures, and possible applications include aid in refinement of protein crystal structure, drug lead optimization, setup of docking calculations, and simulations of protein-ligand complexes.

TL;DR: Initial photophysical studies have shown that an ensemble of weakly coordinating ligands can lead to luminescence not present in comparable mononuclear systems.