Metal coordination and enzymatic reaction of the glioma-target R132H isocitrate dehydrogenase 1: Insights by molecular simulations

• Bharath Raghavan,

  Roles Data curation, Formal analysis, Investigation, Methodology, Validation, Visualization, Writing – original draft

  Affiliations Computational Biomedicine, Institute for Neuroscience and Medicine 9, Forschungszentrum Jülich GmbH, Jülich, Germany, Department of Physics, Rheinisch-Westfälische Technische Hochschule Aachen University, Aachen, Germany

  https://orcid.org/0000-0003-0186-2625

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• Marco De Vivo,

  Roles Funding acquisition, Project administration, Supervision

  Affiliation Molecular Modelling and Drug Discovery, Italian Institute of Technology, Genova, Italy

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• Paolo Carloni

  Roles Funding acquisition, Supervision, Writing – review & editing

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

  Affiliations Computational Biomedicine, Institute for Neuroscience and Medicine 9, Forschungszentrum Jülich GmbH, Jülich, Germany, Department of Physics and Universitätsklinikum, Rheinisch-Westfälische Technische Hochschule Aachen University, Aachen, Germany

  https://orcid.org/0000-0002-9010-0149

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