QligFEP: an automated workflow for small molecule free energy calculations in Q

by Willem Jespers, Mauricio Esguerra, Johan Åqvist, Hugo Gutiérrez-de-Terán
Published 2019-04-01

Free-Energy Calculations for Bioisosteric Modifications of A₃ Adenosine Receptor Antagonists

by Zuzana Jandova, Willem Jespers, Eddy Sotelo, Hugo Gutiérrez-de-Terán, Chris Oostenbrink
Published 2019-07-01

Structure-Based Design of Potent and Selective Ligands at the Four Adenosine Receptors

by Willem Jespers, Ana Oliveira, Rubén Prieto-Díaz, María Majellaro, Johan Åqvist, Eddy Sotelo, Hugo Gutiérrez-de-Terán
Published 2017-11-01

Identification of V6.51L as a selectivity hotspot in stereoselective A2B adenosine receptor antagonist recognition

by Xuesong Wang, Willem Jespers, Rubén Prieto-Díaz, Maria Majellaro, Adriaan P. IJzerman, Gerard J. P. van Westen, Eddy Sotelo, Laura H. Heitman, Hugo Gutiérrez-de-Terán
Published 2021-07-01

The GPR139 reference agonists 1a and 7c, and tryptophan and phenylalanine share a common binding site

by Anne Cathrine Nøhr, Willem Jespers, Mohamed A. Shehata, Leonard Floryan, Vignir Isberg, Kirsten Bayer Andersen, Johan Åqvist, Hugo Gutiérrez-de-Terán, Hans Bräuner-Osborne, David E. Gloriam
Published 2017-04-01