Paul Eisenhuth

This paper introduces RosettaLigand PathFinder, a tool for simulating ligand trajectories through proteins, showing it can reproduce known transport features and mutation effects.

This study identifies key Y4R residues and discovers selective non-peptide small-molecule agonists through molecular docking, residue replacement, and ultra-large library screening.

The paper evaluates computational hit-finding methods for targeting the WDR domain of LRRK2, a Parkinson's disease protein, finding that diverse strategies yielded weakly potent compounds.