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Chemical Science|March 24, 2018
MD simulations and QM/MM calculations show that single-site mutations of cytochrome P450BM3 alter the active site's complexity and the chemoselectivity of oxidation without changing the active speciesKshatresh Dutta Dubey, Binju Wang, Manu Vajpai, et al.The Journal of Physical Chemistry. B|April 15, 2010
How does the reductase help to regulate the catalytic cycle of cytochrome P450 3A4 using the conserved water channel?Dan Fishelovitch, Sason Shaik, Haim J Wolfson, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|May 12, 2020
Comment on "The 'Inverted Bonds' Revisited. Analysis of 'in Silico' Models and of [1.1.1]Propellane Using Orbital Forces"Benoît Braïda, Sason Shaik, Wei Wu, et al.Journal of the American Chemical Society|June 28, 2016
Computation Sheds Insight into Iron Porphyrin Carbenes' Electronic Structure, Formation, and N-H Insertion ReactivityDina A Sharon, Dibyendu Mallick, Binju Wang, et al.Journal of the American Chemical Society|May 27, 2015
Quantum mechanical/molecular mechanical calculated reactivity networks reveal how cytochrome P450cam and Its T252A mutant select their oxidation pathwaysBinju Wang, Chunsen Li, Kshatresh Dutta Dubey, et al.Journal of the American Chemical Society|December 15, 2006
Proton-shuffle mechanism of O-O activation for formation of a high-valent oxo-iron species of bleomycinDevesh Kumar, Hajime Hirao, Sason Shaik, et al.Journal of the American Chemical Society|May 6, 2020
How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization PerspectiveThijs Stuyver, Frank De Proft, Paul Geerlings, et al.Chemical Society Reviews|December 23, 2015
To rebound or dissociate? This is the mechanistic question in C-H hydroxylation by heme and nonheme metal-oxo complexesKyung-Bin Cho, Hajime Hirao, Sason Shaik, et al.Journal of the American Chemical Society|July 17, 2003
Can a single oxidant with two spin states masquerade as two different oxidants? A study of the sulfoxidation mechanism by cytochrome p450Pankaz K Sharma, Samuël P De Visser, Sason ShaikPhysical Chemistry Chemical Physics : PCCP|May 2, 2013
Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C-H bond activation by non-heme iron(IV)-oxo coresShengfa Ye, Cai-Yun Geng, Sason Shaik, et al.Pageof 30