Publications by authors named "Kshatresh D Dubey"

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Electrofreezing of Supercooled Water at -0.5 °C Induced by Al and Mg Electrodes via a Chemical Cooperative Process of "Ice-Making Species" and Electric Field.
Shiri Dishon Ben Ami, Leah Fuhrman Javitt, Shakir Ali Siddiqui, Hagai Cohen, David Ehre, Kshatresh Dutta Dubey

J Am Chem Soc· December 2025

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Role of Propionate Side Chain in Heme-Containing Metalloenzymes.
Dinesh Singh, Vandana Kardam, Kshatresh Dutta Dubey

ACS Org Inorg Au· December 2025

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Oriented Electric Fields─Universal Catalysts.
Sason Shaik, David Danovich, Surajit Kalita, Kshatresh D Dubey

Acc Chem Res· October 2025

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Unusually Stable Synthetic Diheme -Fe(IV)oxo: An Intermediate in Diheme Enzymes and .
Deepannita Samanta, Sabyasachi Sarkar, Dinesh Singh, Soumya Samanta, Santanu Manna, Kshatresh Dutta Dubey

J Am Chem Soc· July 2025

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Efficient Access of Heterocycles Utilizing Inherent Carbodicationic Reactivity of Ynone via Lewis Acid Catalysed C─C Triple Bond Cleavage.
Asrar Ahmad, Kumari Indu, Shakir Ali Siddiqui, Lokesh Gupta, Kshatresh Dutta Dubey

Chemistry· June 2025

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Leveraging molecular dynamics, physicochemical, and structural analysis to explore OMP33-36 protein as a drug target in Acinetobacter baumannii: An approach against nosocomial infection.
Sukriti Singh, Jyotsna Agarwal, Anupam Das, Mala Trivedi, Kshatresh D Dubey

J Mol Graph Model· May 2025

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The Role of the Carbonyl Group in C-C Triple Bond Cleavage of Ynones via Grob-Type Fragmentation under Acidic Conditions.
Asrar Ahmad, Shakir Ali Siddiqui, Priya Tyagi, Lokesh Gupta, Kshatresh Dutta Dubey

J Org Chem· March 2025

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Structural and mechanistic insights into oxidative biaryl coupling to form the arylomycin core by an engineered CYP450.
Vandana Kardam, Vaibhav Bhatt, Kshatresh Dutta Dubey

Dalton Trans· January 2025

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Structure-Based Discovery of MolPort-137: A Novel Autotaxin Inhibitor That Improves Paclitaxel Efficacy.
Prateek Rai, Christopher J Clark, Vandana Kardam, Carl B Womack, Joshua Thammathong, Kshatresh Dutta Dubey

Int J Mol Sci· January 2025

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Phytocompounds as versatile drug-leads targeting mProtease in the SARS-CoV-2 virus: insights from a molecular dynamics study.
Manish Dwivedi, Sreevidya S Devi, Sukriti Singh, Mala Trivedi, Nadia Hussain, Kshatresh Dutta Dubey

J Biomater Sci Polym Ed· November 2024

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Mechanism of a novel metal-free carbonic anhydrase.
Shalini Yadav, Surajit Kalita, Kshatresh Dutta Dubey

Phys Chem Chem Phys· November 2024

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Understanding the Functional Dynamics of the TokK Enzyme in Carbapenem Biosynthesis via MD Simulations and QM/MM Calculations.
Shakir Ali Siddiqui, Kshatresh Dutta Dubey

Inorg Chem· October 2024

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Computational investigation of novel synthetic analogs of C-1'β substituted remdesivir against RNA-dependent RNA-polymerase of SARS-CoV-2.
Savio Cardoza, Anirudh Singh, Souvik Sur, Mintu Singh, Kshatresh D Dubey

Heliyon· September 2024

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The mechanistic insights into different aspects of promiscuity in metalloenzymes.
Ankita Tripathi, Kshatresh Dutta Dubey

Adv Protein Chem Struct Biol· July 2024

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On the engineering of reductase-based-monooxygenase activity in CYP450 peroxygenases.
Shalini Yadav, Sason Shaik, Kshatresh Dutta Dubey

Chem Sci· April 2024

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Editorial: Computational aspects of biomolecular recognition and processes.
Ambrish Kumar Srivastava, Konda Reddy Karnati, Kshatresh Dutta Dubey

Front Chem· April 2024

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Amyloidogenic Propensity of Metabolites in the Uric Acid Pathway and Urea Cycle Critically Impacts the Etiology of Metabolic Disorders.
Monisha Patel, Ankita Jaiswal, Anam Naseer, Ankita Tripathi, Aayushi Joshi, Kshatresh Dutta Dubey

ACS Chem Neurosci· March 2024

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Rational design of a cyclohexanone dehydrogenase for enhanced α,β-desaturation and substrate specificity.
Warispreet Singh, Nicola L Brown, Hannah V McCue, Sophie R Marriott, Richard C Wilson, Kshatresh D Dubey

Chem Sci· March 2024

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Computationally guided bioengineering of the active site, substrate access pathway, and water channels of thermostable cytochrome P450, CYP175A1, for catalyzing the alkane hydroxylation reaction.
Mohd Taher, Kshatresh Dutta Dubey, Shyamalava Mazumdar

Chem Sci· December 2023

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Designed Local Electric Fields-Promising Tools for Enzyme Engineering.
Shakir Ali Siddiqui, Thijs Stuyver, Sason Shaik, Kshatresh Dutta Dubey

JACS Au· December 2023

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Tyr 118-Mediated Electron Transfer is Key to the Chlorite Decomposition in Heme-Dependent Chlorite Dismutase.
Vandana Kardam, Kshatresh Dutta Dubey

Inorg Chem· November 2023

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Design and Synthesis of Co-initiators via Base-Catalysed Sequential Conjugate Addition: Application in Photoinduced Radical Polymerisation Reaction.
Asrar Ahmad, Shakir Ali Siddiqui, Garvisha Mittal, N Sukumar, Kshatresh Dutta Dubey

Chemistry· October 2023

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A porphyrin-based molecular cage guided by designed local-electric field is highly selective and efficient.
Shakir Ali Siddiqui, Sason Shaik, Surajit Kalita, Kshatresh Dutta Dubey

Chem Sci· September 2023

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Electro-Freezing of Supercooled Water Is Induced by Hydrated Al and Mg Ions: Experimental and Theoretical Studies.
Leah Fuhrman Javitt, Surajit Kalita, Kshatresh Dutta Dubey, David Ehre, Sason Shaik

J Am Chem Soc· August 2023

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A single site mutation can induce functional promiscuity in homoserine kinase.
Ankita Tripathi, Kshatresh Dutta Dubey

Org Biomol Chem· June 2023

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