Publications

Publications

Protonation Effects in Protein-Ligand Complexes – A Case Study of Endothiapepsin and Pepstatin A with Computational and Experimental Methods

Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors

Screening, Growing, and Validation by Catalog: Using Synthetic Intermediates from Natural Product Libraries to Discover Fragments for an Aspartic Protease Through Crystallography

Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage

Magnet for the Needle in Haystack: “Crystal Structure First” Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces

DiamondoidAminoAcid-Based Peptide Kinase A Inhibitor Analogues

Identification of functionally related enzymes by learning-to-rank methods

Cavities tell more than sequences: exploring functional relationships of proteases via binding pockets

Investigation of specificity determinants in bacterial tRNA-guanine transglycosylase

Novel type II fatty acid biosynthesis (FAS II) inhibitors as multistage antimalarial agents

The use of isothermal titration calorimetry & molecular dynamics to show variability in DNA transfection performance

Superposition and alignment of labeled point clouds