2026-10-15T10:15:39Z https://data.mendeley.com/oai

oai:data.mendeley.com/vfmv2pcfj9.2 2020-07-09T08:41:24Z

Kachhap, Sangita t6odm Mendeley Data Thebaine 6-O-demethylase (T6ODM) is an Fe(II)/2-oxoglutarate-dependent dioxygenase catalyzing two oxidative O-demethylation reactions in morphine biosynthesis. Through the docking and Multi-Parametric Surface Plasmon Resonance (MP-SPR) we have shown that two molecules of substrate bind to the Active site. Further through MD simulation, QM/MM and DFT calculations energy barrier for the 6-O-demethylation of thebaine and oripavine has been calculated. All these energy barriers are energetically favorable. Density Functional Theory Molecular Dynamics Enzyme Catalysis Hybrid QM/MM Dataset doi:10.17632/vfmv2pcfj9.2 oai:data.mendeley.com/vfmv2pcfj9.2 Creative Commons Attribution 4.0 International http://creativecommons.org/licenses/by/4.0 https://data.mendeley.com/datasets/vfmv2pcfj9 2020-07-09T08:41:24Z