X-Ray crystallography and free energy calculations reveal the binding mechanism of A2A adenosine receptor antagonists

Jespers W, Verdon G, Azuaje J, Majellaro M, Keränen H, García-Mera X, Congreve M, Deflorian F, de Graaf C, Zhukov A, Doré AS, Mason JS, Åqvist J, Cooke RM, Sotelo E & Gutiérrez-de-Terán H
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Jespers, W., Verdon, G., Azuaje, J., Majellaro, M., Keränen, H., García-Mera, X., … Gutiérrez-de-Terán, H. (2020). X-Ray crystallography and free energy calculations reveal the binding mechanism of A2A adenosine receptor antagonists. Angewandte Chemie International Edition, 59(38), 16536-16543. https://doi.org/10.1002/anie.202003788