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Mechanism of oxidation reactions catalyzed by cytochrome p450 enzymes.
Alkane hydroxylation proceeds by TSR,70-72,120 in which the HS mechanism is truly stepwise with a finite lifetime for the radical intermediate, whereas the LS mechanism is effectively concerted with an ultrashort lifetime forThe radical intermediate.
P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations.
- S. Shaik, Shimrit Cohen, Yong Wang, Hui Chen, Devesh Kumar, W. Thiel
- PhysicsChemical reviews
- 10 February 2010
This work confirms that setup issues can be resolved in a consistent manner if proper care is exercised and generates a common setup that gives QM/MM results for P450cam which are generally consistent with those obtained previously with individual setups.
Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes.
Mechanism of Oxidation Reactions Catalyzed by Cytochrome P450 Enzyme
Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes
Nature of the Fe-O2 bonding in oxy-myoglobin: effect of the protein.
Valence bond (VB) analysis of the CASSCF/MM wave function unequivocally supports the Weiss bonding mechanism, showing how the protein or the axial ligand of the oxyheme complex can determine the nature of its bonding in terms of the blend of the three bonding models: Weiss, Pauling, and McClure-Goddard.
Charge-shift bonding and its manifestations in chemistry.
This work shows that alongside the two classical covalent and ionic bond families, there exists a class of charge-shift bonds wherein the electron-pair fluctuation has the dominant role, and outlines new directions demonstrating the portability of the new concept.
Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism.
- J. Schöneboom, Shimrit Cohen, Hai Lin, S. Shaik, W. Thiel
- Chemistry, PhysicsJournal of the American Chemical Society
- 6 March 2004
Comparative calculations in the gas phase demonstrate the effect of the protein environment on the geometry and relative stability of intermediates (in terms of spin states and redox electromers) through steric constraints and electronic polarization.
The Chemical Bond: Fundamental Aspects of Chemical Bonding
This is the perfect complement to "Chemical Bonding Across the Periodic Table" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and…