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

Bioorganic & medicinal chemistry letters, 2016-02, Vol.26 (4), p.1355-1359

2016

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Inhibition of translation termination by small molecules targeting ribosomal release factors

Scientific reports, 2019-10, Vol.9 (1), p.15424-15424, Article 15424

2019

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A Series of Analogues to the AT2R Prototype Antagonist C38 Allow Fine Tuning of the Previously Reported Antagonist Binding Mode

ChemistryOpen (Weinheim), 2019-01, Vol.8 (1), p.114-125

2019

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Deciphering conformational selectivity in the A(2A) adenosine G protein-coupled receptor by free energy simulations

PLoS computational biology, 2021-11, Vol.17 (11)

2021

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Free energy calculations of RNA interactions

Methods (San Diego, Calif.), 2019-06, Vol.162-163, p.85-95

2019

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Discovery of 7-(Prolinol-N-yl)-2-phenylamino-thiazolo[5,4-d]pyrimidines as Novel Non-Nucleoside Partial Agonists for the A(2A) Adenosine Receptor: Prediction from Molecular Modeling

Journal of medicinal chemistry, 2016-06, Vol.59 (12), p.5922

2016

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A2B adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models

Journal for immunotherapy of cancer, 2022-05, Vol.10 (5), p.e004592

2022

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A 2B adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models

Journal for immunotherapy of cancer, 2022-05, Vol.10 (5), p.e004592

2022

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A Series of Analogues to the AT 2 R Prototype Antagonist C38 Allow Fine Tuning of the Previously Reported Antagonist Binding Mode

ChemistryOpen (Weinheim), 2019-01, Vol.8 (1), p.114-125

2019

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Computational prediction of alanine scanning and ligand binding energetics in G-protein coupled receptors

PLoS computational biology, 2014-04, Vol.10 (4), p.e1003585

2014

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X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists

Angewandte Chemie International Edition, 2020-09, Vol.59 (38), p.16536-16543

International ed. in English, 2020

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New selective A(2A) agonists and A(3) antagonists for human adenosine receptors: synthesis, biological activity and molecular docking studies

MedChemComm, 2015, Vol.6 (6), p.1178

2015

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Potent Inhibition of Nicotinamide N‑Methyltransferase by Alkene-Linked Bisubstrate Mimics Bearing Electron Deficient Aromatics

Journal of medicinal chemistry, 2021-09, Vol.64 (17), p.12938-12963

2021

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

Journal of chemical information and modeling, 2014-05, Vol.54 (5), p.1488-1499

2014

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Macrocyclic inhibitors of the malarial aspartic proteases plasmepsin I, II, and IV

Bioorganic & medicinal chemistry, 2006-04, Vol.14 (7), p.2197-2208

2006

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Molecular Mechanisms in the Selectivity of Nonsteroidal Anti-Inflammatory Drugs

Biochemistry (Easton), 2018-02, Vol.57 (7), p.1236-1248

2018

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Synthesis, Evaluation and Proposed Binding Pose of Substituted Spiro‐Oxindole Dihydroquinazolinones as IRAP Inhibitors

ChemistryOpen (Weinheim), 2020-03, Vol.9 (3), p.325-337

2020

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Structural and energetic effects of A2A adenosine receptor mutations on agonist and antagonist binding

PloS one, 2014-10, Vol.9 (10), p.e108492

2014

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QresFEP: An Automated Protocol for Free Energy Calculations of Protein Mutations in Q

Journal of chemical theory and computation, 2019-10, Vol.15 (10), p.5461-5473

2019

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Structure-Based Rational Design of Adenosine Receptor Ligands

Current topics in medicinal chemistry, 2017-01, Vol.17 (1), p.40-58

2017

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

Human molecular genetics, 2009-07, Vol.18 (13), p.2370-2377

2009

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Structural mechanism of AadA, a dual-specificity aminoglycoside adenylyltransferase from Salmonella enterica

The Journal of biological chemistry, 2018-07, Vol.293 (29), p.11481-11490

2018

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Characterization of the homodimerization interface and functional hotspots of the CXCR4 chemokine receptor

Proteins, structure, function, and bioinformatics, 2012-08, Vol.80 (8), p.1919-1928

2012

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Exploring the Effect of Halogenation in a Series of Potent and Selective A2B Adenosine Receptor Antagonists

Journal of medicinal chemistry, 2023-01, Vol.66 (1), p.890-912

2023

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

Inhibition of translation termination by small molecules targeting ribosomal release factors

A Series of Analogues to the AT2R Prototype Antagonist C38 Allow Fine Tuning of the Previously Reported Antagonist Binding Mode

Deciphering conformational selectivity in the A(2A) adenosine G protein-coupled receptor by free energy simulations

Free energy calculations of RNA interactions

Discovery of 7-(Prolinol-N-yl)-2-phenylamino-thiazolo[5,4-d]pyrimidines as Novel Non-Nucleoside Partial Agonists for the A(2A) Adenosine Receptor: Prediction from Molecular Modeling

A2B adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models

A 2B adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models

A Series of Analogues to the AT 2 R Prototype Antagonist C38 Allow Fine Tuning of the Previously Reported Antagonist Binding Mode

Computational prediction of alanine scanning and ligand binding energetics in G-protein coupled receptors

X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists

New selective A(2A) agonists and A(3) antagonists for human adenosine receptors: synthesis, biological activity and molecular docking studies

Potent Inhibition of Nicotinamide N‑Methyltransferase by Alkene-Linked Bisubstrate Mimics Bearing Electron Deficient Aromatics

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

Macrocyclic inhibitors of the malarial aspartic proteases plasmepsin I, II, and IV

Molecular Mechanisms in the Selectivity of Nonsteroidal Anti-Inflammatory Drugs

Synthesis, Evaluation and Proposed Binding Pose of Substituted Spiro‐Oxindole Dihydroquinazolinones as IRAP Inhibitors

Structural and energetic effects of A2A adenosine receptor mutations on agonist and antagonist binding

QresFEP: An Automated Protocol for Free Energy Calculations of Protein Mutations in Q

Structure-Based Rational Design of Adenosine Receptor Ligands

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

Structural mechanism of AadA, a dual-specificity aminoglycoside adenylyltransferase from Salmonella enterica

3,4-Dihydropyrimidin-2(1H)-ones as Antagonists of the Human A2B Adenosine Receptor: Optimization, Structure-Activity Relationship Studies, and Enantiospecific Recognition

Characterization of the homodimerization interface and functional hotspots of the CXCR4 chemokine receptor

Exploring the Effect of Halogenation in a Series of Potent and Selective A2B Adenosine Receptor Antagonists

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