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Discovery of allosteric regulators with clinical potential to stabilize alpha-L-iduronidase in mucopolysaccharidosis type 1


Validation of a highly sensitive HaloTag-based assay to evaluate the potency of a novel class of allosteric β-Galactosidase correctors-min

Nature Scientific Reports

Tau accumulation in degradative organelles is associated to lysosomal stress

Current Drug Discovery Technologies

Extracting Atomic Contributions to Binding Free Energy Using Molecular Dynamics Simulations with Mixed Solvents (MDmix)

Nature Chemistry

Dynamic undocking and the quasi-bound state as tools for drug discovery

Journal of Chemical Information and Modeling

Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions

Open Access

rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acids

Journal of Chemical Theory and Computation

Relationship between Protein Flexibility and Binding: Lessons for Structure-Based Drug Design

Journal of Medicinal Chemistry

Molecular simulations with solvent competition quantify water displaceability and provide accurate interaction maps of protein binding sites

Journal of Medicinal Chemistry

Binding site detection and druggability index from first principles