K
Kshatresh Dutta Dubey
Researcher at Shiv Nadar University
Publications - 55
Citations - 830
Kshatresh Dutta Dubey is an academic researcher from Shiv Nadar University. The author has contributed to research in topics: Chemistry & Medicine. The author has an hindex of 13, co-authored 33 publications receiving 502 citations. Previous affiliations of Kshatresh Dutta Dubey include University of Barcelona & Deen Dayal Upadhyay Gorakhpur University.
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Cytochrome P450-The Wonderful Nanomachine Revealed through Dynamic Simulations of the Catalytic Cycle.
TL;DR: This Account shows that the entrance of the substrate triggers all of the ensuing events in the catalytic cycle of CYP450, which functions "automatically" in a regulated sequence of events culminating in the production of the oxidized substrates.
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Molecular Dynamics and QM/MM Calculations Predict the Substrate-Induced Gating of Cytochrome P450 BM3 and the Regio- and Stereoselectivity of Fatty Acid Hydroxylation
TL;DR: The predictive power of theory and its insight can potentially be used as a partner of experiment for eventual engineering of P450 BM3 with site-selective C-H functionalization capabilities.
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Quantum Mechanical/Molecular Mechanical Calculated Reactivity Networks Reveal How Cytochrome P450cam and Its T252A Mutant Select Their Oxidation Pathways
TL;DR: Quantum mechanical/molecular mechanical calculations address the longstanding-question of a "second oxidant" in P450 enzymes wherein the proton-shuttle, which leads to formation of the "primary-oxidant" Compound I (Cpd I), was severed by mutating the crucial residue (in P450cam: Threonine-252-to-Alanine, hence T252A).
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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
TL;DR: This work uses combined quantum mechanical/molecular mechanical and molecular dynamics simulations to investigate the mechanism and selectivity of H2O2-dependent hydroxylation of fatty acids by the P450SPα class of enzymes, revealing that function has evolved in these related metalloenzymes by strategically placing very few residues in the active site.
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How do Enzymes Utilize Reactive OH Radicals? Lessons from Nonheme HppE and Fenton Systems.
TL;DR: This work broadens the landscape of nonheme iron enzymes and makes a connection to Fenton chemistry, with implications on new potential biocatalysts that may harness hydroxyl radicals for C-H bond functionalizations.