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Updated: Mar 21, 2026

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
Published on: July 25, 2013
Exploiting Free-Energy Minima to Design Novel EphA2 Protein-Protein Antagonists: From Simulation to Experiment and
Simonetta Russo1, Donatella Callegari1, Matteo Incerti1
1Dipartimento di Farmacia, Università degli Studi di Parma, Viale delle Scienze 27A, 43124, Parma, Italy.
Abstract:
The free-energy surface (FES) of protein-ligand binding contains information useful for drug design. Here we show how to exploit a free-energy minimum of a protein-ligand complex identified by metadynamics simulations to design a new EphA2 antagonist with improved inhibitory potency.
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