Structural Determinants for the Binding of Morphinan Agonists to the μ-Opioid Receptor

Xiaojing Cong; Pablo Campomanes; Achim Kless; Inga Schapitz; Markus Wagener; Thomas Koch; Paolo Carloni

doi:10.1371/journal.pone.0135998

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Peer-reviewed

Research Article

Structural Determinants for the Binding of Morphinan Agonists to the μ-Opioid Receptor

Xiaojing Cong ,

Contributed equally to this work with: Xiaojing Cong, Pablo Campomanes

Affiliations Laboratory of Computational Biophysics, German Research School for Simulation Sciences GmbH, Joint venture of RWTH Aachen University and Forschungszentrum Jülich, 52425 Jülich, Germany, Computational Biomedicine section (IAS-5), Institute of Advanced Simulation (IAS), Forschungszentrum Jülich, 52425 Jülich, Germany, Computational Biomedicine section (INM-9), Institute of Neuroscience and Medicine (INM), Forschungszentrum Jülich, 52425 Jülich, Germany
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Pablo Campomanes ,

Contributed equally to this work with: Xiaojing Cong, Pablo Campomanes

Affiliations Laboratory of Computational Biophysics, German Research School for Simulation Sciences GmbH, Joint venture of RWTH Aachen University and Forschungszentrum Jülich, 52425 Jülich, Germany, Computational Biomedicine section (IAS-5), Institute of Advanced Simulation (IAS), Forschungszentrum Jülich, 52425 Jülich, Germany, Computational Biomedicine section (INM-9), Institute of Neuroscience and Medicine (INM), Forschungszentrum Jülich, 52425 Jülich, Germany
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Achim Kless,

Affiliation Grünenthal Innovation, Grünenthal GmbH, 52078 Aachen, Germany
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Inga Schapitz,

Affiliation Grünenthal Innovation, Grünenthal GmbH, 52078 Aachen, Germany
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Markus Wagener,

Affiliation Grünenthal Innovation, Grünenthal GmbH, 52078 Aachen, Germany
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Thomas Koch,

Affiliation Grünenthal Innovation, Grünenthal GmbH, 52078 Aachen, Germany
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Paolo Carloni

* E-mail: p.carloni@fz-juelich.de

Affiliations Laboratory of Computational Biophysics, German Research School for Simulation Sciences GmbH, Joint venture of RWTH Aachen University and Forschungszentrum Jülich, 52425 Jülich, Germany, Computational Biomedicine section (IAS-5), Institute of Advanced Simulation (IAS), Forschungszentrum Jülich, 52425 Jülich, Germany, Computational Biomedicine section (INM-9), Institute of Neuroscience and Medicine (INM), Forschungszentrum Jülich, 52425 Jülich, Germany
⨯

Structural Determinants for the Binding of Morphinan Agonists to the μ-Opioid Receptor

Xiaojing Cong,
Pablo Campomanes,
Achim Kless,
Inga Schapitz,
Markus Wagener,
Thomas Koch,
Paolo Carloni

Published: August 17, 2015
https://doi.org/10.1371/journal.pone.0135998

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