List of works - Kshatresh Dutta Dubey

A redox-mediated Kemp eliminase

scientific article published on 28 March 2017

Binding free energy calculation with QM/MM hybrid methods for Abl-Kinase inhibitor

scientific article

Choreography of the Reductase and P450BM3 Domains Toward Electron Transfer Is Instigated by the Substrate

scientific article published on 26 December 2017

Combined MD and QM/MM Calculations Reveal Allostery‐Driven Promiscuity in Dipeptide Epimerases of Enolase Family

scientific article published in 2022

Conformational flexibility, binding energy, role of salt bridge and alanine-mutagenesis for c-Abl kinase complex

scientific article published on 03 August 2011

Cover Feature: Combined MD and QM/MM Calculations Reveal Allostery‐Driven Promiscuity in Dipeptide Epimerases of Enolase Family (Chem. Asian J. 16/2022)

scientific article published in 2022

Cytochrome P450-The Wonderful Nanomachine Revealed through Dynamic Simulations of the Catalytic Cycle

scientific article published on 11 January 2019

Deciphering the enzymatic mechanism of sugar ring contraction in UDP-apiose biosynthesis

scientific article published on 01 November 2019

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

scientific article published on 8 April 2016

How do Enzymes Utilize Reactive OH Radicals? Lessons from Nonheme HppE and Fenton Systems

scientific article published on 16 June 2016

Iodine-Catalyzed Aerobic Diazenylation-Amination of Indole Derivatives

scientific article published on 18 February 2020

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

scientific article published on 13 June 2017

Mechanistic Conundrum of C–C Bond Cleavage by CYP51

scientific article published in 2022

Molecular Dynamics and QM/MM Calculations Predict the Substrate-Induced Gating of Cytochrome P450 BM3 and the Regio- and Stereoselectivity of Fatty Acid Hydroxylation.

scientific article published on 30 December 2015

Quantum mechanical/molecular mechanical calculated reactivity networks reveal how cytochrome P450cam and Its T252A mutant select their oxidation pathways.

scientific article

Recent advances in protein-ligand interactions: molecular dynamics simulations and binding free energy.

scientific article published on December 2013

Role of pH on dimeric interactions for DENV envelope protein: an insight from molecular dynamics study

scientific article published on 6 October 2011

Stability and free energy calculation of LNA modified quadruplex: a molecular dynamics study

scientific article published on 29 March 2012

Stability of trimeric DENV envelope protein at low and neutral pH: an insight from MD study.

scientific article published on 23 August 2012

Targeting domain-III hinging of dengue envelope (DENV-2) protein by MD simulations, docking and free energy calculations.

scientific article

List of works by Kshatresh Dutta Dubey

A redox-mediated Kemp eliminase

Binding free energy calculation with QM/MM hybrid methods for Abl-Kinase inhibitor

Choreography of the Reductase and P450BM3 Domains Toward Electron Transfer Is Instigated by the Substrate

Combined MD and QM/MM Calculations Reveal Allostery‐Driven Promiscuity in Dipeptide Epimerases of Enolase Family

Conformational flexibility, binding energy, role of salt bridge and alanine-mutagenesis for c-Abl kinase complex

Cover Feature: Combined MD and QM/MM Calculations Reveal Allostery‐Driven Promiscuity in Dipeptide Epimerases of Enolase Family (Chem. Asian J. 16/2022)

Cytochrome P450-The Wonderful Nanomachine Revealed through Dynamic Simulations of the Catalytic Cycle

Deciphering the enzymatic mechanism of sugar ring contraction in UDP-apiose biosynthesis

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

How do Enzymes Utilize Reactive OH Radicals? Lessons from Nonheme HppE and Fenton Systems

Iodine-Catalyzed Aerobic Diazenylation-Amination of Indole Derivatives

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

Mechanistic Conundrum of C–C Bond Cleavage by CYP51

Molecular Dynamics and QM/MM Calculations Predict the Substrate-Induced Gating of Cytochrome P450 BM3 and the Regio- and Stereoselectivity of Fatty Acid Hydroxylation.

Quantum mechanical/molecular mechanical calculated reactivity networks reveal how cytochrome P450cam and Its T252A mutant select their oxidation pathways.

Recent advances in protein-ligand interactions: molecular dynamics simulations and binding free energy.

Role of pH on dimeric interactions for DENV envelope protein: an insight from molecular dynamics study

Stability and free energy calculation of LNA modified quadruplex: a molecular dynamics study

Stability of trimeric DENV envelope protein at low and neutral pH: an insight from MD study.

Targeting domain-III hinging of dengue envelope (DENV-2) protein by MD simulations, docking and free energy calculations.