Hugo Gutiérrez-de-Terán

Publication Activity (10 Years)

Years Active: 2011-2021
Publications (10 Years): 3

Top Topics

Belief Propagation

Protein Folding

Top Venues

PLoS Comput. Biol.

J. Cheminformatics

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Publications

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)
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) (2019)
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) (2016)
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) (2014)
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)
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) (2012)
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) (2011)