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

The roles of computational chemistry in the ligand design of G protein-coupled receptors: how far have we come and what should we expect?

(2014) Hugo Gutiérrez-de-Terán   Future Medicinal Chemistry

Dynamic Behavior of the Active and Inactive States of the Adenosine A2A Receptor

(2014) Sangbae Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2014) Lars Boukharta et al.   PLoS Computational Biology

Characterization of the dynamic events of GPCRs by automated computational simulations

(2013) Hugo Gutiérrez-de-Terán et al.   BIOCHEMICAL SOCIETY TRANSACTIONS

Molecular Dynamics Simulations of the Adenosine A2a Receptor: Structural Stability, Sampling, and Convergence

(2013) Hui Wen Ng et al.   Journal of Chemical Information and Modeling

Revisiting a Receptor-Based Pharmacophore Hypothesis for Human A2A Adenosine Receptor Antagonists

(2013) Magdalena Bacilieri et al.   Journal of Chemical Information and Modeling

Complementarity between in Silico and Biophysical Screening Approaches in Fragment-Based Lead Discovery against the A2A Adenosine Receptor

(2013) Dan Chen et al.   Journal of Chemical Information and Modeling

Water Network Perturbation in Ligand Binding: Adenosine A2A Antagonists as a Case Study

(2013) Andrea Bortolato et al.   Journal of Chemical Information and Modeling

Bridging Molecular Docking to Membrane Molecular Dynamics To Investigate GPCR–Ligand Recognition: The Human A2A Adenosine Receptor as a Key Study

(2013) Davide Sabbadin et al.   Journal of Chemical Information and Modeling

Molecular signatures of G-protein-coupled receptors

(2013) A. J. Venkatakrishnan et al.   NATURE

The Role of a Sodium Ion Binding Site in the Allosteric Modulation of the A2A Adenosine G Protein-Coupled Receptor

(2013) Hugo Gutiérrez-de-Terán et al.   STRUCTURE

Optimization of Adenosine 5′-Carboxamide Derivatives as Adenosine Receptor Agonists Using Structure-Based Ligand Design and Fragment Screening

(2012) Dilip K. Tosh et al.   JOURNAL OF MEDICINAL CHEMISTRY

Identification of Novel Adenosine A2A Receptor Antagonists by Virtual Screening

(2012) Christopher J. Langmead et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of 1,2,4-Triazine Derivatives as Adenosine A2A Antagonists using Structure Based Drug Design

(2012) Miles Congreve et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structural Basis for Allosteric Regulation of GPCRs by Sodium Ions

(2012) W. Liu et al.   SCIENCE

Molecular Dynamics Simulations Reveal Insights into Key Structural Elements of Adenosine Receptors

(2011) David Rodríguez et al.   BIOCHEMISTRY

Substructure-Based Virtual Screening for Adenosine A2A Receptor Ligands

(2011) Eelke van der Horst et al.   ChemMedChem

Evaluation of Molecular Modeling of Agonist Binding in Light of the Crystallographic Structure of an Agonist-Bound A2A Adenosine Receptor

(2011) Francesca Deflorian et al.   JOURNAL OF MEDICINAL CHEMISTRY

Thermostabilisation of an Agonist-Bound Conformation of the Human Adenosine A2A Receptor

(2011) Guillaume Lebon et al.   JOURNAL OF MOLECULAR BIOLOGY

Agonist-bound adenosine A2A receptor structures reveal common features of GPCR activation

(2011) Guillaume Lebon et al.   NATURE

Structure of a nanobody-stabilized active state of the β2 adrenoceptor

(2011) Søren G. F. Rasmussen et al.   NATURE

The Significance of G Protein-Coupled Receptor Crystallography for Drug Discovery

(2011) J. A. Salon et al.   PHARMACOLOGICAL REVIEWS

Structure of an Agonist-Bound Human A2A Adenosine Receptor

(2011) F. Xu et al.   SCIENCE

Structure of the Adenosine A2A Receptor in Complex with ZM241385 and the Xanthines XAC and Caffeine

(2011) Andrew S. Doré et al.   STRUCTURE

Ligand Binding and Subtype Selectivity of the Human A2AAdenosine Receptor

(2010) Veli-Pekka Jaakola et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Structure-Based Discovery of Novel Chemotypes for Adenosine A2AReceptor Antagonists

(2010) Vsevolod Katritch et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-Based Discovery of A2AAdenosine Receptor Ligands

(2010) Jens Carlsson et al.   JOURNAL OF MEDICINAL CHEMISTRY

GPCRDB: information system for G protein-coupled receptors

(2010) B. Vroling et al.   NUCLEIC ACIDS RESEARCH

Hydration Site Thermodynamics Explain SARs for Triazolylpurines Analogues Binding to the A2A Receptor

(2010) Christopher Higgs et al.   ACS Medicinal Chemistry Letters

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Crystal structure of the ligand-free G-protein-coupled receptor opsin

(2008) Jung Hee Park et al.   NATURE

The 2.6 Angstrom Crystal Structure of a Human A2A Adenosine Receptor Bound to an Antagonist

(2008) V.-P. Jaakola et al.   SCIENCE

Molecular modeling of adenosine receptors: new results and trends

(2007) Adriano Martinelli et al.   MEDICINAL RESEARCH REVIEWS