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• W2016525134 abstract "Using a structure generated by induced fit modeling of the protein−ligand complex, the reaction path for hydrogen atom abstraction in P450 BM3 is studied by means of mixed QM/MM methods to determine the structures and energetics along the reaction path. The IFD structure is suitable for hydrogen atom abstraction at the ω−1 position. The electronic structures obtained are similar to those observed in P450 cam. We show that the barrier for the hydrogen abstraction step from QM/MM modeling is 13.3 kcal/mol in quartet and 15.6 kcal/mol in doublet. Although there is some strain energy present in the ligand, the activation barrier is not dramatically affected. A crystal water molecule, HOH502, plays a role as catalyst and decreases the activation barrier by about 2 kcal/mol and reaction energy by about 3−4 kcal/mol. To achieve reactive chemistry at the remaining experimentally observed positions in the hydrocarbon tail of the ligand, other structures would have to be utilized as a starting point for the reaction. Finally, the present results still leave open the question of whether DFT methods provide an accurate computation of the barrier height in the P450 hydrogen atom abstraction reaction." @default.
• W2016525134 created "2016-06-24" @default.
• W2016525134 creator A5012437524 @default.
• W2016525134 creator A5025184521 @default.
• W2016525134 date "2009-04-17" @default.
• W2016525134 modified "2023-09-28" @default.
• W2016525134 title "QM/MM Simulation on P450 BM3 Enzyme Catalysis Mechanism" @default.
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• W2016525134 doi "https://doi.org/10.1021/ct900040n" @default.
• W2016525134 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/2757081" @default.
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