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The Journal of Physical Chemistry. B|December 5, 2022
Local Electric Fields: From Enzyme Catalysis to Synthetic Catalyst DesignKshatresh Dutta Dubey, Thijs Stuyver, Sason ShaikAccounts of Chemical Research|October 22, 2003
A conversation on VB vs MO theory: a never-ending rivalry?Roald Hoffmann, Sason Shaik, Philippe C HibertyChemical Science|December 9, 2021
MD simulations and QM/MM calculations reveal the key mechanistic elements which are responsible for the efficient C-H amination reaction performed by a bioengineered P450 enzymeSurajit Kalita, Sason Shaik, Kshatresh Dutta DubeyJournal of the American Chemical Society|December 31, 2015
Molecular Dynamics and QM/MM Calculations Predict the Substrate-Induced Gating of Cytochrome P450 BM3 and the Regio- and Stereoselectivity of Fatty Acid HydroxylationKshatresh Dutta Dubey, Binju Wang, Sason ShaikJournal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|January 16, 2008
QM/MM theoretical study of the pentacoordinate Mn(III) and resting states of manganese-reconstituted cytochrome P450(cam)Hajime Hirao, Kyung-Bin Cho, Sason ShaikThe Journal of Physical Chemistry. B|March 24, 2023
Decarboxylation and Protonation Enigma in the H85Q Mutant of Cytochrome P450OleTShalini Yadav, Sason Shaik, Kshatresh Dutta DubeyJournal of the American Chemical Society|October 14, 2008
Nature of the Fe-O2 bonding in oxy-myoglobin: effect of the proteinHui Chen, Masao Ikeda-Saito, Sason ShaikJournal of the American Chemical Society|February 27, 2007
Compound I of nitric oxide synthase: the active site protonation stateKyung-Bin Cho, Etienne Derat, Sason ShaikAccounts of Chemical Research|June 10, 2010
The valence bond way: reactivity patterns of cytochrome P450 enzymes and synthetic analogsSason Shaik, Wenzhen Lai, Hui Chen, et al.Journal of the American Chemical Society|October 23, 2003
How does product isotope effect prove the operation of a two-state "rebound" mechanism in C-H hydroxylation by cytochrome P450?Devesh Kumar, Samuël P de Visser, Sason ShaikPageof 30