Binding of the Antagonist Caffeine to the Human Adenosine Receptor hA2AR in Nearly Physiological Conditions

Open Access

Peer-reviewed

Research Article

Binding of the Antagonist Caffeine to the Human Adenosine Receptor hA_2AR in Nearly Physiological Conditions

Ruyin Cao,

Affiliations German Research School for Simulation Sciences (joint venture of RWTH Aachen University and Forschungszentrum Jülich GmbH), D-52425, Jülich, Germany, Computational Biomedicine, Institute for Advanced Simulation (IAS-5), Forschungszentrum Jülich GmbH, D-52425, Jülich, Germany
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Giulia Rossetti ,

* E-mail: g.rossetti@grs-sim.de

Affiliations German Research School for Simulation Sciences (joint venture of RWTH Aachen University and Forschungszentrum Jülich GmbH), D-52425, Jülich, Germany, Computational Biomedicine, Institute for Advanced Simulation (IAS-5), Forschungszentrum Jülich GmbH, D-52425, Jülich, Germany, Institute of Neuroscience and Medicine (INM-9), Forschungszentrum Jülich GmbH, D-52425, Jülich, Germany, Jülich Supercomputing Centre (JSC), Forschungszentrum Jülich GmbH, D-52425, Jülich, Germany
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Andreas Bauer,

Affiliation Institute of Neuroscience and Medicine (INM-2), Forschungszentrum Jülich GmbH, D-52425, Jülich, Germany
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Paolo CarIoni

Affiliations German Research School for Simulation Sciences (joint venture of RWTH Aachen University and Forschungszentrum Jülich GmbH), D-52425, Jülich, Germany, Computational Biomedicine, Institute for Advanced Simulation (IAS-5), Forschungszentrum Jülich GmbH, D-52425, Jülich, Germany, Institute of Neuroscience and Medicine (INM-9), Forschungszentrum Jülich GmbH, D-52425, Jülich, Germany
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Cholesterol
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Lipids
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Biochemical simulations
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G protein coupled receptors
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Molecular dynamics
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Membrane receptor signaling
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Lipid bilayer
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Lipid structure
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