BiochemistryACS OmegaPeer-reviewed
Metadynamics Simulations meet Ligand Design for the Reversible Inhibition of Human Peroxiredoxin 5
Laura Troussicot, Florian E.C. Blanc, Yoann Pascal…·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.
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