List of works - Sudeep Bhattacharyya

Combined quantum mechanical and molecular mechanical simulations of one- and two-electron reduction potentials of flavin cofactor in water, medium-chain acyl-CoA dehydrogenase, and cholesterol oxidase

scientific article published on 14 June 2007

Comparative modeling of the phosphatase and kinase domains of protein tyrosine phosphatase and insulin receptor kinase from Drosophila melanogaster (DPTP61fm), and a computational study of their mutual interactions.

scientific article published in January 2002

Comparison of the intrinsic dynamics of aminoacyl-tRNA synthetases.

scientific article

Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase.

scientific article published on February 2009

Cyclic Changes in Active Site Polarization and Dynamics Drive the 'Ping-pong' Kinetics in NRH:Quinone Oxidoreductase 2: An Insight from QM/MM Simulations

scientific article published on 14 November 2018

Effect of stacking interactions on the thermodynamics and kinetics of lumiflavin: a study with improved density functionals and density functional tight-binding protocol

scientific article published on 22 December 2014

Evolutionary basis for the coupled-domain motions in Thermus thermophilus leucyl-tRNA synthetase.

scientific article published on 2 February 2009

Impact of Thiol-Disulfide Balance on the Binding of Covid-19 Spike Protein with Angiotensin Converting Enzyme 2 Receptor

scientific article published on 08 May 2020

Improved density functional description of the electrochemistry and structure-property descriptors of substituted flavins

scientific article published on 20 October 2010

Incorporating modeling and simulations in undergraduate biophysical chemistry course to promote understanding of structure-dynamics-function relationships in proteins.

scientific article

Insight into the kinetics and thermodynamics of the hydride transfer reactions between quinones and lumiflavin: a density functional theory study.

scientific article published on 4 August 2016

Interplay of flavin's redox states and protein dynamics: an insight from QM/MM simulations of dihydronicotinamide riboside quinone oxidoreductase 2.

scientific article published on 16 March 2011

Multiple Pathways Promote Dynamical Coupling between Catalytic Domains in Escherichia coli Prolyl-tRNA Synthetase ⬇️

scientific article published on June 17, 2013

Potential of mean force calculation for the proton and hydride transfer reactions catalyzed by medium-chain acyl-CoA dehydrogenase: effect of mutations on enzyme catalysis

scientific article published on December 2005

Probing the global and local dynamics of aminoacyl-tRNA synthetases using all-atom and coarse-grained simulations

scientific article

Role of Coupled Dynamics in the Catalytic Activity of Prokaryotic-like Prolyl-tRNA Synthetases ⬇️

scientific article published on March 13, 2012

Theoretical determination of the redox potentials of NRH:quinone oxidoreductase 2 using quantum mechanical/molecular mechanical simulations

scientific article published in June 2009

Vanadium(V) complexes in enzyme systems: aqueous chemistry, inhibition and molecular modeling in inhibitor design.

scientific article published in May 2001

List of works by Sudeep Bhattacharyya

Combined quantum mechanical and molecular mechanical simulations of one- and two-electron reduction potentials of flavin cofactor in water, medium-chain acyl-CoA dehydrogenase, and cholesterol oxidase

Comparative modeling of the phosphatase and kinase domains of protein tyrosine phosphatase and insulin receptor kinase from Drosophila melanogaster (DPTP61fm), and a computational study of their mutual interactions.

Comparison of the intrinsic dynamics of aminoacyl-tRNA synthetases.

Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase.

Cyclic Changes in Active Site Polarization and Dynamics Drive the 'Ping-pong' Kinetics in NRH:Quinone Oxidoreductase 2: An Insight from QM/MM Simulations

Effect of stacking interactions on the thermodynamics and kinetics of lumiflavin: a study with improved density functionals and density functional tight-binding protocol

Evolutionary basis for the coupled-domain motions in Thermus thermophilus leucyl-tRNA synthetase.

Impact of Thiol-Disulfide Balance on the Binding of Covid-19 Spike Protein with Angiotensin Converting Enzyme 2 Receptor

Improved density functional description of the electrochemistry and structure-property descriptors of substituted flavins

Incorporating modeling and simulations in undergraduate biophysical chemistry course to promote understanding of structure-dynamics-function relationships in proteins.

Insight into the kinetics and thermodynamics of the hydride transfer reactions between quinones and lumiflavin: a density functional theory study.

Interplay of flavin's redox states and protein dynamics: an insight from QM/MM simulations of dihydronicotinamide riboside quinone oxidoreductase 2.

Multiple Pathways Promote Dynamical Coupling between Catalytic Domains in Escherichia coli Prolyl-tRNA Synthetase ⬇️

Potential of mean force calculation for the proton and hydride transfer reactions catalyzed by medium-chain acyl-CoA dehydrogenase: effect of mutations on enzyme catalysis

Probing the global and local dynamics of aminoacyl-tRNA synthetases using all-atom and coarse-grained simulations

Role of Coupled Dynamics in the Catalytic Activity of Prokaryotic-like Prolyl-tRNA Synthetases ⬇️

Theoretical determination of the redox potentials of NRH:quinone oxidoreductase 2 using quantum mechanical/molecular mechanical simulations

Vanadium(V) complexes in enzyme systems: aqueous chemistry, inhibition and molecular modeling in inhibitor design.