Could Adenosine Recognize its Receptors with a Stoichiometry Other than 1 : 1?

Multiple Binding Sites Contribute to the Mechanism of Mixed Agonistic and Positive Allosteric Modulators of the Cannabinoid CB1 Receptor

(2018) Noureldin Saleh et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Structural Mapping of Adenosine Receptor Mutations: Ligand Binding and Signaling Mechanisms

(2018) Willem Jespers et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies

(2017) Giuseppe Deganutti et al.   Future Medicinal Chemistry

Bitopic Ligands and Metastable Binding Sites: Opportunities for G Protein-Coupled Receptor (GPCR) Medicinal Chemistry

(2017) Philipp Fronik et al.   JOURNAL OF MEDICINAL CHEMISTRY

Mechanism of intracellular allosteric β2AR antagonist revealed by X-ray crystal structure

(2017) Xiangyu Liu et al.   NATURE

Structural basis for the cooperative allosteric activation of the free fatty acid receptor GPR40

(2017) Jun Lu et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Crystal structure of the adenosine A2Areceptor bound to an antagonist reveals a potential allosteric pocket

(2017) Bingfa Sun et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structures of Human A 1 and A 2A Adenosine Receptors with Xanthines Reveal Determinants of Selectivity

(2017) Robert K.Y. Cheng et al.   STRUCTURE

Structural basis for the cooperative allosteric activation of the free fatty acid receptor GPR40

(2017) Jun Lu et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Deciphering the Complexity of Ligand–Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations

(2016) Alberto Cuzzolin et al.   Journal of Chemical Information and Modeling

Structure of the adenosine A2A receptor bound to an engineered G protein

(2016) Byron Carpenter et al.   NATURE

Activation of the A2A adenosine G-protein-coupled receptor by conformational selection

(2016) Libin Ye et al.   NATURE

Diverse activation pathways in class A GPCRs converge near the G-protein-coupling region

(2016) A. J. Venkatakrishnan et al.   NATURE

CHARMM36m: an improved force field for folded and intrinsically disordered proteins

(2016) Jing Huang et al.   NATURE METHODS

Understanding allosteric interactions in G protein-coupled receptors using Supervised Molecular Dynamics: A prototype study analysing the human A3 adenosine receptor positive allosteric modulator LUF6000

(2015) Giuseppe Deganutti et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Two disparate ligand-binding sites in the human P2Y1 receptor

(2015) Dandan Zhang et al.   NATURE

Exploring the recognition pathway at the human A2A adenosine receptor of the endogenous agonist adenosine using supervised molecular dynamics simulations

(2015) Davide Sabbadin et al.   MedChemComm

Adenosine Receptors: Expression, Function and Regulation

(2014) Sandeep Sheth et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Supervised Molecular Dynamics (SuMD) as a Helpful Tool To Depict GPCR–Ligand Recognition Pathway in a Nanosecond Time Scale

(2014) Davide Sabbadin et al.   Journal of Chemical Information and Modeling

Structural basis for modulation of a G-protein-coupled receptor by allosteric drugs

(2013) Ron O. Dror et al.   NATURE

Adenosine receptors as drug targets — what are the challenges?

(2013) Jiang-Fan Chen et al.   NATURE REVIEWS DRUG DISCOVERY

Restructuring G-Protein- Coupled Receptor Activation

(2012) Martin Audet et al.   CELL

Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges

(2012) K. Vanommeslaeghe et al.   Journal of Chemical Information and Modeling

Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing

(2012) K. Vanommeslaeghe et al.   Journal of Chemical Information and Modeling

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

(2011) Guillaume Lebon et al.   NATURE

Pathway and mechanism of drug binding to G-protein-coupled receptors

(2011) Ron O. Dror et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structural features of adenosine receptors: From crystal to function

(2010) Henni Piirainen et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Rational design of dualsteric GPCR ligands: quests and promise

(2010) Klaus Mohr et al.   BRITISH JOURNAL OF PHARMACOLOGY

Wordom: A user-friendly program for the analysis of molecular structures, trajectories, and free energy surfaces

(2010) Michele Seeber et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale

(2009) M. J. Harvey et al.   Journal of Chemical Theory and Computation

Dualsteric GPCR targeting: a novel route to binding and signaling pathway selectivity

(2008) Johannes Antony et al.   FASEB JOURNAL

Protonate3D: Assignment of ionization states and hydrogen coordinates to macromolecular structures

(2008) Paul Labute   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS