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    • X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists 

      Jespers, Willem; Verdon, Grégory; Azuaje Guerrero, Jhonny Alberto; Majellaro, María; Keränen, Henrik; García Mera, Xerardo Xusto; Congreve, Miles; Deflorian, Francesca; De Graaf, Chris; Zhukov, Andrei; Doré, Andrew S.; Mason, Jonathan S.; Åqvist, Johan; Cooke, Robert M.; Sotelo Pérez, Eddy; Gutiérrez de Terán, Hugo (Wiley, 2020)
      We present a robust protocol based on iterations of free energy perturbation (FEP) calculations, chemical synthesis, biophysical mapping and X‐ray crystallography to reveal the binding mode of an antagonist series to the ...





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