Details: Written by: web web; Category: Publications single page; Published: 27 October 2023; Hits: 275

Publications single page

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

Tau accumulation in degradative organelles is associated to lysosomal stress

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

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

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

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

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

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

Binding site detection and druggability index from first principles