Molecular Simulation-Based Structural Prediction of Protein Complexes in Mass Spectrometry: The Human Insulin Dimer

• Jinyu Li,

  Affiliations Computational Biophysics, German Research School for Simulation Sciences (joint venture of RWTH Aachen University and Forschungszentrum Jülich, Germany), Jülich, Germany and Computational Biomedicine, Institute for Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich, Jülich, Germany, Institute of Biochemistry and Molecular Biology, RWTH Aachen University, Aachen, Germany

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• Giulia Rossetti ,

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

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

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• Jens Dreyer,

  Affiliation Computational Biophysics, German Research School for Simulation Sciences (joint venture of RWTH Aachen University and Forschungszentrum Jülich, Germany), Jülich, Germany and Computational Biomedicine, Institute for Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich, Jülich, Germany

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• Simone Raugei,

  Affiliation Fundamental and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington, United States of America

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• Emiliano Ippoliti,

  Affiliation Computational Biophysics, German Research School for Simulation Sciences (joint venture of RWTH Aachen University and Forschungszentrum Jülich, Germany), Jülich, Germany and Computational Biomedicine, Institute for Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich, Jülich, Germany

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• Bernhard Lüscher,

  Affiliation Institute of Biochemistry and Molecular Biology, RWTH Aachen University, Aachen, Germany

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• Paolo Carloni

  Affiliation Computational Biophysics, German Research School for Simulation Sciences (joint venture of RWTH Aachen University and Forschungszentrum Jülich, Germany), Jülich, Germany and Computational Biomedicine, Institute for Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich, Jülich, Germany

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