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48 Publications
33 Journals
Kshatresh Dutta Dubey
Faculty
Chemistry
[email protected]
(Work)
+91-0120-7170100-727 (Work)
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Publications - 48
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Publications (48)
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Publications (48)
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Articles
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
and
Kshatresh Dutta Dubey
2021 | The Royal Society of Chemistry
Articles
Simulations reveal the key role of Arg15 in the promiscuous activity in the HisA enzyme
Singh W.
and
Kshatresh Dutta Dubey
2021 | Royal Society of Chemistry
Articles
Open Access
Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations
Kshatresh Dutta Dubey
,
Stuyver T.
,
...
,
Shaik S.
(4 authors)
2020 | American Chemical Society
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PDF
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Articles
A Paradigm Shift in the Catalytic Cycle of P450: The Preparatory Choreography during O2Binding and Origins of the Necessity for Two Protonation Pathways
Kalita S.
,
Shaik S.
,
...
,
Kshatresh Dutta Dubey
(4 authors)
2020 | American Chemical Society
Articles
Iodine-Catalyzed Aerobic Diazenylation-Amination of Indole Derivatives
Sar S.
,
Tripathi A.
,
Kshatresh Dutta Dubey
and
Subhabrata Sen
2020 | American Chemical Society
Articles
Deciphering the enzymatic mechanism of sugar ring contraction in UDP-apiose biosynthesis
S. Savino
,
A.J.E. Borg
,
...
,
Kshatresh Dutta Dubey
,
...
,
B. Nidetzky
(10 authors)
2019 | Nature Research
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PDF
Postprint
Articles
Cytochrome P450 - The Wonderful Nanomachine Revealed through Dynamic Simulations of the Catalytic Cycle
Kshatresh Dutta Dubey
and
S. Shaik
2019 | American Chemical Society
Articles
Choreography of the Reductase and P450BM3 Domains Toward Electron Transfer Is Instigated by the Substrate
Kshatresh Dutta Dubey
and
S. Shaik
2018 | American Chemical Society
Articles
A redox-mediated Kemp eliminase
A. Li
,
B. Wang
,
...
,
Kshatresh Dutta Dubey
,
...
,
M.T. Reetz
(8 authors)
2017 | Nature Publishing Group
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PDF
Publisher Copy
Articles
Targeting domain-III hinging of dengue envelope (DENV-2) protein by MD simulations, docking and free energy calculations
Kshatresh Dutta Dubey
,
G. Tiwari
and
R.P. Ojha
2017 | Springer Verlag
Articles
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 species
Kshatresh Dutta Dubey
,
B. Wang
,
...
,
S. Shaik
(4 authors)
2017 | Royal Society of Chemistry
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PDF
Publisher Copy
Articles
Naphthalenediimide-Linked Bisbenzimidazole Derivatives as Telomeric G-Quadruplex-Stabilizing Ligands with Improved Anticancer Activity
S. Sur
,
V. Tiwari
,
...
,
Kshatresh Dutta Dubey
,
...
,
V. Tandon
(7 authors)
2017 | American Chemical Society
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PDF
Publisher Copy
Articles
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
,
B. Wang
and
S. Shaik
2016 | American Chemical Society
Articles
How do Enzymes Utilize Reactive OH Radicals? Lessons from Nonheme HppE and Fenton Systems
B. Wang
,
J. Lu
,
Kshatresh Dutta Dubey
,
...
,
S. Shaik
(6 authors)
2016 | American Chemical Society
Articles
Emergence of function in p450-proteins: A combined quantum mechanical/molecular mechanical and molecular dynamics study of the reactive species in the H2O2-dependent cytochrome P450SPα and its regio- and enantioselective hydroxylation of fatty acids
R. Ramanan
,
Kshatresh Dutta Dubey
,
...
,
S. Shaik
(5 authors)
2016 | American Chemical Society
Articles
Quantum Mechanical/Molecular Mechanical Calculated Reactivity Networks Reveal How Cytochrome P450cam and Its T252A Mutant Select Their Oxidation Pathways
B. Wang
,
C. Li
,
Kshatresh Dutta Dubey
and
S. Shaik
2015 | American Chemical Society
Articles
MD simulation of LNA-modified human telomeric G-quadruplexes: A free energy calculation
A.K. Chaubey
,
Kshatresh Dutta Dubey
and
R.P. Ojha
2015 | Birkhauser Boston
Articles
Stability of trimeric DENV envelope protein at low and neutral pH: An insight from MD study
Kshatresh Dutta Dubey
,
A.K. Chaubey
and
R.P. Ojha
2013
Reviews
Recent advances in protein-ligand interactions: Molecular dynamics simulations and binding free energy
Kshatresh Dutta Dubey
,
R.K. Tiwari
and
R.P. Ojha
2013 | Bentham Science Publishers
Book Chapter
Molecular dynamics simulations: Applicability and scopes in computational biochemistry
Kshatresh Dutta Dubey
and
R.P. Ojha
2013 | Apple Academic Press
Showing 21-40 of 48 results
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