Computational Prediction of Structure-Activity Relationships for the Binding of Aminocyclitols to β-Glucocerebrosidase. - Lucía Díaz; Jordi Bujons; Antonio Delgado; Hugo Gutiérrez-de-Terán; Johan Åqvist (J. Chem. Inf. Model., 2011)

Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A1, A2A, A2B, and A3 receptor antagonists. - Francesco Sirci; Laura Goracci; David Rodríguez 003; Jacqueline van Muijlwijk-Koezen; Hugo Gutiérrez-de-Terán; Raimund Mannhold (J. Comput. Aided Mol. Des., 2012)

Toward an Optimal Docking and Free Energy Calculation Scheme in Ligand Design with Application to COX-1 Inhibitors. - Yasmin Shamsudin Khan; Hugo Gutiérrez-de-Terán; Lars Boukharta; Johan Åqvist (J. Chem. Inf. Model., 2014)

Computational Prediction of Alanine Scanning and Ligand Binding Energetics in G-Protein Coupled Receptors. - Lars Boukharta; Hugo Gutiérrez-de-Terán; Johan Åqvist (PLoS Comput. Biol., 2014)

GPCR-ModSim: A comprehensive web based solution for modeling G-protein coupled receptors. - Mauricio Esguerra; Alexey Siretskiy; Xabier Bello; Jessica Sallander; Hugo Gutiérrez-de-Terán (Nucleic Acids Res., 2016)

QligFEP: an automated workflow for small molecule free energy calculations in Q. - Willem Jespers; Mauricio Esguerra; Johan Åqvist; Hugo Gutiérrez-de-Terán (J. Cheminformatics, 2019)

Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations. - Willem Jespers; Laura H. Heitman; Adriaan P. IJzerman; Eddy Sotelo; Gerard J. P. van Westen; Johan Åqvist; Hugo Gutiérrez-de-Terán (PLoS Comput. Biol., 2021)