Journal of Medicinal Chemistry
Use of the Novel Site-Directed Enzyme Enhancement Therapy (SEE-Tx) Drug Discovery Platform to Identify Pharmacological Chaperones for Glutaric Acidemia 1
PLOS One
Discovery of allosteric regulators with clinical potential to stabilize alpha-L-iduronidase in mucopolysaccharidosis type 1
PLOS One
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)
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