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Journal Articles
- 2021
[j7]Willem Jespers
, Laura H. Heitman, Adriaan P. IJzerman, Eddy Sotelo, Gerard J. P. van Westen, Johan Åqvist, Hugo Gutiérrez-de-Terán:
Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations. PLoS Comput. Biol. 17(11) (2021)- 2019
- [j6]Willem Jespers, Mauricio Esguerra, Johan Åqvist, Hugo Gutiérrez-de-Terán:
QligFEP: an automated workflow for small molecule free energy calculations in Q. J. Cheminformatics 11(1): 26:1-26:16 (2019) - 2016
- [j5]Mauricio Esguerra, Alexey Siretskiy, Xabier Bello, Jessica Sallander, Hugo Gutiérrez-de-Terán:
GPCR-ModSim: A comprehensive web based solution for modeling G-protein coupled receptors. Nucleic Acids Res. 44(Webserver-Issue): W455-W462 (2016) - 2014
- [j4]Yasmin Shamsudin Khan, Hugo Gutiérrez-de-Terán, Lars Boukharta, Johan Åqvist:
Toward an Optimal Docking and Free Energy Calculation Scheme in Ligand Design with Application to COX-1 Inhibitors. J. Chem. Inf. Model. 54(5): 1488-1499 (2014) - [j3]Lars Boukharta, Hugo Gutiérrez-de-Terán, Johan Åqvist:
Computational Prediction of Alanine Scanning and Ligand Binding Energetics in G-Protein Coupled Receptors. PLoS Comput. Biol. 10(4) (2014) - 2012
- [j2]Francesco Sirci, Laura Goracci, David Rodríguez, Jacqueline van Muijlwijk-Koezen, Hugo Gutiérrez-de-Terán, Raimund Mannhold:
Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A1, A2A, A2B, and A3 receptor antagonists. J. Comput. Aided Mol. Des. 26(11): 1247-1266 (2012) - 2011
- [j1]Lucía Díaz, Jordi Bujons, Antonio Delgado, Hugo Gutiérrez-de-Terán, Johan Åqvist:
Computational Prediction of Structure-Activity Relationships for the Binding of Aminocyclitols to β-Glucocerebrosidase. J. Chem. Inf. Model. 51(3): 601-611 (2011)
Coauthor Index
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