Area of research
Materials Chemistry · Physical and Theoretical Chemistry
Research interest
Research interests include Machine Learning in Materials Science, thermodynamics and calorimetric analyses, X-ray Diffraction in Crystallography, and Mass Spectrometry Techniques and Applications.
Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning
Structure-based discovery of highly bioavailable, covalent, broad-spectrum coronavirus M <sup>Pro</sup> inhibitors with potent in vivo efficacy
The Mac1 ADP-ribosylhydrolase is a therapeutic target for SARS-CoV-2
Large scale prospective evaluation of co-folding across 557 Mac1-ligand complexes and three virtual screens
Structural characterization of ligand binding and pH-specific enzymatic activity of mouse Acidic Mammalian Chitinase
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2
A single inactivating amino acid change in the SARS-CoV-2 NSP3 Mac1 domain attenuates viral replication in vivo
Structural characterization of ligand binding and pH-specific enzymatic activity of mouse Acidic Mammalian Chitinase
The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature
Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking