Metadynamics Simulations meet Ligand Design for the Reversible Inhibition of Human Peroxiredoxin 5
Laura Troussicot, Florian E.C. Blanc, Yoann Pascal, Sébastien Vidal, Jean‐Marc Lancelin, Florence Guillière
The paper uses metadynamics simulations to design improved ligands for human peroxiredoxin 5 by modifying a single heavy atom in an initial hit.
ACS Omega · Jul 10, 2026Peer-reviewedBiochemistry