Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface

Wijitra Meeluaa Demonstration School, University of Phayao, Phayao, Thailand;b Division of Chemistry, School of Science, University of Phayao, Phayao, ThailandView further author information

Tanchanok Wanjaia Demonstration School, University of Phayao, Phayao, ThailandView further author information

Natechanok Thinkumrobb Division of Chemistry, School of Science, University of Phayao, Phayao, ThailandView further author information

Julianna Oláhc Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Budapest, HungaryView further author information

Jon I. Mujikad Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, and Donostia International Physics Center (DIPC), Donostia, Euskadi, SpainView further author information

James R. Ketudat-Cairnse Center for Biomolecular Structure, Function and Application, Suranaree University of Technology, Nakhon Ratchasima, ThailandView further author information

Supa Hannongbuaf Department of Chemistry, Faculty of Science, Kasetsart University, Bangkok, ThailandView further author information

Jitrayut Jitonnomb Division of Chemistry, School of Science, University of Phayao, Phayao, ThailandCorrespondence[email protected] [email protected]

https://orcid.org/0000-0002-5041-3343 View further author information

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Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface

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Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface

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