Hugo Gutiérrez-de-Terán

发表

GPCR-ModSim: A comprehensive web based solution for modeling G-protein coupled receptors

Mauricio Esguerra, Alexey Siretskiy, Xabier Bello, 2016, Nucleic Acids Res..

GPCRmd uncovers the dynamics of the 3D-GPCRome

Toni Giorgino, Davide Provasi, Gianni De Fabritiis, 2020, Nature Methods.

Comparison of biomolecules on the basis of Molecular Interaction Potentials

Fabien Fontaine, Ferran Sanz, Hugo Gutiérrez-de-Terán, 2002 .

Publisher Correction: GPCRmd uncovers the dynamics of the 3D-GPCRome

Toni Giorgino, Davide Provasi, Gianni De Fabritiis, 2020, Nature Methods.

Computational Prediction of Structure-Activity Relationships for the Binding of Aminocyclitols to β-Glucocerebrosidase

Johan Åqvist, Antonio Delgado, Hugo Gutiérrez-de-Terán, 2011, J. Chem. Inf. Model..

Computer-aided design of GPCR ligands.

Johan Åqvist, Hugo Gutiérrez-de-Terán, Henrik Keränen, 2015, Methods in molecular biology.

Toward an Optimal Docking and Free Energy Calculation Scheme in Ligand Design with Application to COX-1 Inhibitors

Johan Åqvist, Hugo Gutiérrez-de-Terán, Yasmin Shamsudin Khan, 2014, J. Chem. Inf. Model..

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

Mauricio Esguerra, Hugo Gutiérrez-de-Terán, Willem Jespers, 2019, Journal of Cheminformatics.

Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A1, A2A, A2B, and A3 receptor antagonists

Hugo Gutiérrez-de-Terán, Raimund Mannhold, Francesco Sirci, 2012, Journal of Computer-Aided Molecular Design.

Computational Prediction of Alanine Scanning and Ligand Binding Energetics in G-Protein Coupled Receptors

Johan Åqvist, Hugo Gutiérrez-de-Terán, Lars Boukharta, 2014, PLoS Comput. Biol..

Computational analysis of plasmepsin IV bound to an allophenylnorstatine inhibitor

Hugo Gutiérrez-de-Terán, J. Åqvist, H. Gutiérrez‐de‐Terán, 2006, FEBS letters.

Identification of positions in the human neuropeptide Y/peptide YY receptor Y2 that contribute to pharmacological differences between receptor subtypes

Hugo Gutiérrez-de-Terán, Dan Larhammar, D. Larhammar, 2011, Neuropeptides.

Molecular dynamics simulations reveal insights into key structural elements of adenosine receptors.

David Rodríguez, Hugo Gutiérrez-de-Terán, Ángel Piñeiro, 2011, Biochemistry.

Free energy calculations of A(2A) adenosine receptor mutation effects on agonist binding.

Hugo Gutiérrez-de-Terán, Johan Åqvist, Henrik Keränen, 2015, Chemical communications.

New selective A2A agonists and A3 antagonists for human adenosine receptors. Synthesis, biological activity and molecular docking studies

David Rodríguez, Hugo Gutiérrez-de-Terán, María Isabel Loza, 2015 .

Structural determinants of subtype selectivity and functional activity of angiotensin II receptors.

Jessica Sallander, Hugo Gutiérrez-de-Terán, Anders Hallberg, 2016, Bioorganic & medicinal chemistry letters.

Sodium Ion Binding Pocket Mutations and Adenosine A2A Receptor Function

Hugo Gutiérrez-de-Terán, Adriaan P IJzerman, Eelke B Lenselink, 2015, Molecular Pharmacology.

Effect of Nitrogen Atom Substitution in A3 Adenosine Receptor Binding: N-(4,6-Diarylpyridin-2-yl)acetamides as Potent and Selective Antagonists.

Hugo Gutiérrez-de-Terán, José Brea, Willem Jespers, 2017, Journal of medicinal chemistry.

Structural and Energetic Effects of A2A Adenosine Receptor Mutations on Agonist and Antagonist Binding

Hugo Gutiérrez-de-Terán, Johan Åqvist, Henrik Keränen, 2014, PloS one.

Inhibitor binding to the plasmepsin IV aspartic protease from Plasmodium falciparum.

Peng Liu, Hugo Gutiérrez-de-Terán, Anders Hallberg, 2006, Biochemistry.

In silico directed chemical probing of the adenosine receptor family.

Jordi Mestres, Hugo Gutiérrez-de-Terán, Elisabet Gregori-Puigjané, 2010, Bioorganic & medicinal chemistry.

Linear interaction energy: method and applications in drug design.

Hugo Gutiérrez-de-Terán, Johan Åqvist, J. Åqvist, 2012, Methods in molecular biology.

The role of a sodium ion binding site in the allosteric modulation of the A(2A) adenosine G protein-coupled receptor.

David Rodríguez, Hugo Gutiérrez-de-Terán, Vadim Cherezov, 2013, Structure.

Characterization of the dynamic events of GPCRs by automated computational simulations.

David Rodríguez, Xabier Bello, Hugo Gutiérrez-de-Terán, 2013, Biochemical Society transactions.

A C-terminal mutation of ATP1A3 underscores the crucial role of sodium affinity in the pathophysiology of rapid-onset dystonia-parkinsonism.

Hugo Gutiérrez-de-Terán, Angel Carracedo, H. Gutiérrez‐de‐Terán, 2009, Human molecular genetics.

Selective and potent adenosine A3 receptor antagonists by methoxyaryl substitution on the N-(2,6-diarylpyrimidin-4-yl)acetamide scaffold.

David Rodríguez, Hugo Gutiérrez-de-Terán, María Isabel Loza, 2013, European journal of medicinal chemistry.

Structure-Based Rational Design of Adenosine Receptor Ligands.

Jessica Sallander, Hugo Gutiérrez-de-Terán, Eddy Sotelo, 2016, Current topics in medicinal chemistry.