PLOS One Discovery of allosteric regulators with clinical potential to stabilize alpha-L-iduronidase in mucopolysaccharidosis type 1 Click Here PLOS One Validation of a highly sensitive HaloTag-based assay to evaluate the potency of a novel class of allosteric β-Galactosidase correctors-min Click Here Nature Scientific Reports Tau accumulation in degradative organelles is associated to lysosomal stress Click Here Current Drug Discovery Technologies Extracting Atomic Contributions to Binding Free Energy Using Molecular Dynamics Simulations with Mixed Solvents (MDmix) Click Here Nature Chemistry Dynamic undocking and the quasi-bound state as tools for drug discovery Click Here Journal of Chemical Information and Modeling Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions Click Here Open Access rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acids Click Here Journal of Chemical Theory and Computation Relationship between Protein Flexibility and Binding: Lessons for Structure-Based Drug Design Click Here Journal of Medicinal Chemistry Molecular simulations with solvent competition quantify water displaceability and provide accurate interaction maps of protein binding sites Click Here Journal of Medicinal Chemistry Binding site detection and druggability index from first principles Click Here
