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Archives of Biochemistry and Biophysics|July 27, 2010
The reaction mechanism of allene oxide synthase: Interplay of theoretical QM/MM calculations and experimental investigationsKyung-Bin Cho, Wenzhen Lai, Mats Hamberg, et al.Journal of the American Chemical Society|December 17, 2014
How does tunneling contribute to counterintuitive H-abstraction reactivity of nonheme Fe(IV)O oxidants with alkanes?Debasish Mandal, Rajeev Ramanan, Dandamudi Usharani, et al.Journal of the American Chemical Society|May 17, 2008
Electron transfer activation of chromopyrrolic acid by cytochrome p450 en route to the formation of an antitumor indolocarbazole derivative: theory supports experimentYong Wang, Hajime Hirao, Hui Chen, et al.Journal of Chemical Information and Modeling|February 7, 2022
Local Electric Fields Dictate Function: The Different Product Selectivities Observed for Fatty Acid Oxidation by Two Deceptively Very Similar P450-Peroxygenases OleT and BSβShalini Yadav, Sason Shaik, Shakir Ali Siddiqui, et al.Journal of the American Chemical Society|February 24, 2012
A single-site mutation (F429H) converts the enzyme CYP 2B4 into a heme oxygenase: a QM/MM studyDandamudi Usharani, Costantino Zazza, Wenzhen Lai, et al.The Journal of Physical Chemistry. B|August 7, 2007
NR transfer reactivity of azo-compound I of P450. How does the nitrogen substituent tune the reactivity of the species toward C-H and C=C activation?Yohann Moreau, Hui Chen, Etienne Derat, et al.The Journal of Physical Chemistry Letters|August 21, 2015
Why Is Cobalt the Best Transition Metal in Transition-Metal Hangman Corroles for O-O Bond Formation during Water Oxidation?Wenzhen Lai, Rui Cao, Geng Dong, et al.The Journal of Physical Chemistry. B|March 30, 2010
On the role of water in peroxidase catalysis: a theoretical investigation of HRP compound I formationPietro Vidossich, Giacomo Fiorin, Mercedes Alfonso-Prieto, et al.Journal of the American Chemical Society|February 12, 2004
Radical clock substrates, their C-H hydroxylation mechanism by cytochrome P450, and other reactivity patterns: what does theory reveal about the clocks' behavior?Devesh Kumar, Samuël P de Visser, Pankaz K Sharma, et al.Journal of the American Chemical Society|December 18, 2003
Active species of horseradish peroxidase (HRP) and cytochrome P450: two electronic chameleonsSam P de Visser, Sason Shaik, Pankaz K Sharma, et al.Pageof 30