Pyranose Dehydrogenase Ligand Promiscuity: A Generalized Approach to Simulate Monosaccharide Solvation, Binding, and Product Formation

• Michael M. H. Graf,

  Affiliation Food Biotechnology Laboratory, Department of Food Science and Technology, University of Natural Resources and Life Sciences (BOKU), Vienna, Austria

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• Lin Zhixiong,

  Affiliation Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, Zürich, Switzerland

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• Urban Bren,

  Affiliations Institute of Molecular Modeling and Simulation, University of Natural Resources and Life Sciences (BOKU), Vienna, Austria, Laboratory for Molecular Modeling, National Institute of Chemistry, Ljubljana, Slovenia

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• Dietmar Haltrich,

  Affiliation Food Biotechnology Laboratory, Department of Food Science and Technology, University of Natural Resources and Life Sciences (BOKU), Vienna, Austria

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• Wilfred F. van Gunsteren,

  Affiliation Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, Zürich, Switzerland

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• Chris Oostenbrink

  * E-mail: chris.oostenbrink@boku.ac.at

  Affiliation Institute of Molecular Modeling and Simulation, University of Natural Resources and Life Sciences (BOKU), Vienna, Austria

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