X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists-Reference-Cited by-同舟云学术

X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists

Published:2020-07-22 Issue: Volume: Page:
ISSN:0044-8249
Container-title:Angewandte Chemie
language:en
Short-container-title:Angew. Chem.

Author:

Jespers Willem¹^ORCID,Verdon Grégory²,Azuaje Jhonny³⁴^ORCID,Majellaro Maria³⁴,Keränen Henrik¹⁵,García‐Mera Xerardo³^ORCID,Congreve Miles²^ORCID,Deflorian Francesca²^ORCID,Graaf Chris²^ORCID,Zhukov Andrei²,Doré Andrew S.²,Mason Jonathan S.²,Åqvist Johan¹^ORCID,Cooke Robert M.²,Sotelo Eddy³⁴,Gutiérrez‐de‐Terán Hugo¹^ORCID

Affiliation:

1. Department of Cell and Molecular BiologyUppsala University, BMC, Biomedical Center Box 596 Uppsala Sweden

2. Sosei Heptares Steinmetz Granta Park, Great Abington Cambridge CB21 6DG UK

3. Departament of Organic ChemistryFaculty of FarmacyUniversidade de Santiago de Compostela Spain

4. Centro Singular de Investigación en Química Biolóxica y Materiais Moleculares (CIQUS)Universidade de Santiago de Compostela Spain

5. Present address: H. Lundbeck A/S Ottiliavej 9 2500 Valby Denmark

Funder

Vetenskapsrådet

Consellería de Cultura, Educación e Ordenación Universitaria, Xunta de Galicia

Publisher

Wiley

Subject

General Medicine

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/ange.202003788

Reference42 articles.

1. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

2. Free energy perturbation calculations on binding and catalysis after mutating Asn 155 in subtilisin

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

4. Accurate Binding Free Energy Predictions in Fragment Optimization

5. pmx: Automated protein structure and topology generation for alchemical perturbations

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