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Chemical Science
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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 enzyme
Surajit Kalita, Sason Shaik, Kshatresh Dutta Dubey
Journal 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 Hydroxylation
Kshatresh Dutta Dubey, Binju Wang, Sason Shaik
Chemistry (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 Hiberty
Journal 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 Shaik
Physical 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, 12368
Philippe C Hiberty, David Danovich, Sason Shaik
The 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 Dubey
The Journal of Organic Chemistry
|
December 7, 2020
External Electric Fields Interrupt the Concerted Cope Rearrangement of Semibullvalene
Croix J Laconsay, Dibyendu Mallick, Sason Shaik
The Journal of Physical Chemistry. B
|
December 5, 2022
Local Electric Fields: From Enzyme Catalysis to Synthetic Catalyst Design
Kshatresh Dutta Dubey, Thijs Stuyver, Sason Shaik
Accounts of Chemical Research
|
October 22, 2003
A conversation on VB vs MO theory: a never-ending rivalry?
Roald Hoffmann, Sason Shaik, Philippe C Hiberty
Journal of the American Chemical Society
|
October 14, 2008
Nature of the Fe-O2 bonding in oxy-myoglobin: effect of the protein
Hui Chen, Masao Ikeda-Saito, Sason Shaik
Page
of 31
Search research articles
Search
Showing results (71-80 of 310) with videos related to
Sort By:
Page
of 31
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 enzyme
Surajit Kalita, Sason Shaik, Kshatresh Dutta Dubey
Journal 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 Hydroxylation
Kshatresh Dutta Dubey, Binju Wang, Sason Shaik
Chemistry (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 Hiberty
Journal 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 Shaik
Physical 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, 12368
Philippe C Hiberty, David Danovich, Sason Shaik
The 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 Dubey
The Journal of Organic Chemistry
|
December 7, 2020
External Electric Fields Interrupt the Concerted Cope Rearrangement of Semibullvalene
Croix J Laconsay, Dibyendu Mallick, Sason Shaik
The Journal of Physical Chemistry. B
|
December 5, 2022
Local Electric Fields: From Enzyme Catalysis to Synthetic Catalyst Design
Kshatresh Dutta Dubey, Thijs Stuyver, Sason Shaik
Accounts of Chemical Research
|
October 22, 2003
A conversation on VB vs MO theory: a never-ending rivalry?
Roald Hoffmann, Sason Shaik, Philippe C Hiberty
Journal of the American Chemical Society
|
October 14, 2008
Nature of the Fe-O2 bonding in oxy-myoglobin: effect of the protein
Hui Chen, Masao Ikeda-Saito, Sason Shaik
Page
of 31