Hugo Gutiérrez-de-Terán

According to our database, Hugo Gutiérrez-de-Terán authored at least 9 papers between 2011 and 2026.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2026

Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site.

David Alencar Araripe, Alejandro Díaz-Holguín, Antti Poso, Gerard J. P. van Westen, Johan Åqvist, Hugo Gutiérrez-de-Terán, Willem Jespers

J. Chem. Inf. Model., 2026

2024

Memprot.GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell.

Remco L. van den Broek, Xabier Bello, Rebecca V. Küpper, Gerard J. P. van Westen, Willem Jespers, Hugo Gutiérrez-de-Terán

Bioinform., 2024

2021

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

2019

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

2016

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

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

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

2012

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, Jacqueline van Muijlwijk-Koezen, Hugo Gutiérrez-de-Terán, Raimund Mannhold

J. Comput. Aided Mol. Des., 2012

2011

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