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Russo, Simonetta; Callegari, Donatella; Incerti, Matteo; Pala, Daniele; Giorgio, Carmine; Brunetti, Jlenia; Bracci, Luisa; Vicini, Paola; Barocelli, Elisabetta; Capoferri, Luigi; Rivara, Silvia; Tognolini, Massimiliano; Mor, Marco; Lodola, Alessio

Exploiting Free‐Energy Minima to Design Novel EphA2 Protein–Protein Antagonists: From Simulation to Experiment and Return

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  • Media type: E-Article
  • Title: Exploiting Free‐Energy Minima to Design Novel EphA2 Protein–Protein Antagonists: From Simulation to Experiment and Return
  • Contributor: Russo, Simonetta; Callegari, Donatella; Incerti, Matteo; Pala, Daniele; Giorgio, Carmine; Brunetti, Jlenia; Bracci, Luisa; Vicini, Paola; Barocelli, Elisabetta; Capoferri, Luigi; Rivara, Silvia; Tognolini, Massimiliano; Mor, Marco; Lodola, Alessio
  • imprint: Wiley, 2016
  • Published in: Chemistry – A European Journal
  • Language: English
  • DOI: 10.1002/chem.201600993
  • ISSN: 0947-6539; 1521-3765
  • Keywords: General Chemistry ; Catalysis ; Organic Chemistry
  • Origination:
  • Footnote:
  • Description: <jats:title>Abstract</jats:title><jats:p>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.</jats:p>