Showing results (71-80 of 335) with videos related to
Sort By:
Pageof 34
Chemical 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 ShaikChemistry (Weinheim an Der Bergstrasse, Germany)|October 21, 2015
Response to the Comment by J. Grunenberg on "The Nature of the Fourth Bond in the Ground State of C2: The Quadruple Bond Conundrum''Sason Shaik, David Danovich, Philippe C HibertyJournal 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 ShaikPhysical Chemistry Chemical Physics : PCCP|March 27, 2019
Comment on "Decoding real space bonding descriptors in valence bond language" by A. Martín Pendás and E. Francisco, Phys. Chem. Chem. Phys., 2018, 20, 12368Philippe C Hiberty, David Danovich, Sason ShaikThe Journal of Physical Chemistry. B|March 24, 2023
Decarboxylation and Protonation Enigma in the H85Q Mutant of Cytochrome P450<sub>OleT</sub>Shalini Yadav, Sason Shaik, Kshatresh Dutta DubeyThe Journal of Organic Chemistry|December 7, 2020
External Electric Fields Interrupt the Concerted Cope Rearrangement of SemibullvaleneCroix J Laconsay, Dibyendu Mallick, Sason ShaikThe 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 HibertyJournal 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 ShaikPageof 34