Publications

Our Research

Recently Published Papers

Below is a selection of our group's work. For a complete and up-to-date list, please visit our Google Scholar page.

Harnessing Allostery to Modulate Protein-Protein Interactions: From Function to Therapeutic Innovations

Sutanu Mukhopadhyay, Krishnendu Sinha, Suman Chakrabarty

Journal of Molecular Biology (JMB) , 2025

View Article →
Unraveling antibody‐induced mechanical stability of antigen: Insights from single‐molecule studies

Soham Chakraborty, Shivam Pandit, Krishnendu Sinha, Madhu Bhatt, Debojyoti Chowdhury, Suman Chakrabarty, Shubhasis Haldar

Protein Science, 2025

View Article →
Ion-Pairing Propensity in Guanidinium Salts Dictates Their Protein (De) stabilization Behavior

R Saha, S Chakraborty, K Sinha, P Pyne, S Pal, A Barman, S Chakrabarty, ...

The Journal of Physical Chemistry Letters, 2024

View Article →
IceCoder: Identification of Ice phases in molecular simulation using variational autoencoder

D Maity, S Chakrabarty

Journal of Chemical Theory and Computation, 2024

View Article →
Molecular Insights into the Conformational and Binding Behaviors of Human Serum Albumin Induced by Surface-Active Ionic Liquids

D Ray, D Chamlagai, S Kumar, S Mukhopadhyay, S Chakrabarty, ...

The Journal of Physical Chemistry B, 2024

View Article →
Leveraging Bidirectional Nature of Allostery To Inhibit Protein–Protein Interactions (PPIs): A Case Study of PCSK9–LDLR Interaction

K Sinha, I Basu, Z Shah, S Shah, S Chakrabarty

Journal of Chemical Information and Modeling, 2024

View Article →
Conformational Effects on the Absorption Spectra of Phytochromes

S Santra, RN Manna, S Chakrabarty, D Ghosh

The Journal of Physical Chemistry B, 2024

View Article →
Molecular mechanism of regulation of RhoA GTPase by phosphorylation of RhoGDI

K Sinha, A Kumawat, H Jang, R Nussinov, S Chakrabarty

Biophysical Journal, 2024

View Article →
Phosphorylation-Competent Metastable State of Escherichia coli Toxin HipA

B Pandey, K Sinha, A Dev, HK Ganguly, S Polley, S Chakrabarty, G Basu

Biochemistry, 2023

View Article →
Efficient light harvesting in self-assembled organic luminescent nanotubes

SK Bhaumik, D Maity, I Basu, S Chakrabarty, S Banerjee

Chemical Science, 2023

View Article →
Traceless cysteine-linchpin enables precision engineering of lysine in native proteins

NC Reddy, R Molla, PN Joshi, S TK, I Basu, J Kawadkar, N Kalra, ...

Nature Communications, 2022

View Article →
Therapeutic opportunities of surface-active ionic liquids: a case study on acetylcholinesterase, citrate synthase and HeLa cell lines

P Baruah, D Ray, I Konthoujam, A Das, S Chakrabarty, K Aguan, S Mitra

New Journal of Chemistry, 2022

View Article →
Heterogeneous nucleation in citrate synthesis of AgNPs: Effect of mixing and solvation dynamics

JB Deshpande, S Chakrabarty, AA Kulkarni

Chemical Engineering Journal, 2021

View Article →
Structural and dynamical heterogeneity of water trapped inside Na+-pumping KR2 rhodopsin in the dark state

M Santra, A Seal, K Bhattacharjee, S Chakrabarty

The Journal of Chemical Physics , 2021

View Article →
Organoselenium compounds as acetylcholinesterase inhibitors: Evidence and mechanism of mixed inhibition

A Kumawat, S Raheem, F Ali, TA Dar, S Chakrabarty, MA Rizvi

The Journal of Physical Chemistry B, 2021

View Article →
Macro and Molecular Level Insights on Gas Hydrate Growth in the Presence of Hofmeister Salts

N Choudhary, OS Kushwaha, G Bhattacharjee, S Chakrabarty, R Kumar

Ind. Eng. Chem. Res., 2020

View Article →
Amino-acid-based ionic liquids for the improvement in stability and activity of cytochrome c: A combined experimental and molecular dynamics study

DK Sahoo, S Jena, KD Tulsiyan, J Dutta, S Chakrabarty, HS Biswal

The Journal of Physical Chemistry B, 2019

View Article →
Charge transfer liquid: a stable donor–acceptor interaction in the solvent-free liquid state

VC Wakchaure, LV Pillai, KC Ranjeesh, S Chakrabarty, ...

Chemical Communications, 2019

View Article →
Effect of sodium dodecyl sulfate surfactant on methane hydrate formation: a molecular dynamics study

N Choudhary, VR Hande, S Roy, S Chakrabarty, R Kumar

The Journal of Physical Chemistry B, 2018

View Article →
Soluble polybenzimidazoles with intrinsic porosity: Synthesis, structure, properties and processability

V Kumar, S Chatterjee, P Sharma, S Chakrabarty, CV Avadhani, ...

Journal of Polymer Science Part A: Polymer Chemistry 56 (10), 1046-1057, 2018

View Article →
Molecular View of CO2 Capture by Polyethylenimine: Role of Structural and Dynamical Heterogeneity

P Sharma, S Chakrabarty, S Roy, R Kumar

Langmuir 34 (17), 5138-5148, 2018

View Article →
Partially bio‐based poly (amide imide) s by polycondensation of aromatic diacylhydrazides based on lignin‐derived phenolic acids and aromatic dianhydrides: Synthesis …

SS Kuhire, P Sharma, S Chakrabarty, PP Wadgaonkar

Journal of Polymer Science Part A: Polymer Chemistry 55 (21), 3636-3645, 2017

View Article →
Hidden electrostatic basis of dynamic allostery in a PDZ domain

A Kumawat, S Chakrabarty

Proceedings of the National Academy of Sciences 114 (29), E5825-E5834, 2017

View Article →
Electrostatic Origin of the Red Solvatochromic Shift of DFHBDI in RNA Spinach

S Bose, S Chakrabarty, D Ghosh

The Journal of Physical Chemistry B 121 (18), 4790-4798, 2017

View Article →
Molecular dynamics simulation and experimental study on the growth of methane hydrate in presence of methanol and sodium chloride

N Choudhary, OS Kushwaha, G Bhattacharjee, S Chakrabarty, R Kumar

Energy Procedia 105, 5026-5033, 2017

View Article →
Two-Dimensional Infrared Spectroscopy Reveals Cosolvent-Composition-Dependent Crossover in Intermolecular Hydrogen-Bond Dynamics

SM Kashid, GY Jin, S Chakrabarty, YS Kim, S Bagchi

The Journal of Physical Chemistry Letters 8 (7), 1604-1609, 2017

View Article →
Mechanism of unfolding of human prion protein

RK Singh, NG Chamachi, S Chakrabarty, A Mukherjee

The Journal of Physical Chemistry B 121 (3), 550-564, 2017

View Article →
Effect of the amino acid l-histidine on methane hydrate growth kinetics

G Bhattacharjee, N Choudhary, A Kumar, S Chakrabarty, R Kumar

Journal of Natural Gas Science and Engineering 35, 1453-1462, 2016

View Article →
Composition dependence of the glass forming ability in binary mixtures: The role of demixing entropy

UK Nandi, A Banerjee, S Chakrabarty, SM Bhattacharyya

The Journal of chemical physics 145 (3), 2016

View Article →
Effect of solvation on electron detachment and excitation energies of a green fluorescent protein chromophore variant

S Bose, S Chakrabarty, D Ghosh

The Journal of Physical Chemistry B 120 (19), 4410-4420, 2016

View Article →
Correlating nitrile IR frequencies to local electrostatics quantifies noncovalent interactions of peptides and proteins

P Deb, T Haldar, SM Kashid, S Banerjee, S Chakrabarty, S Bagchi

The Journal of Physical Chemistry B 120 (17), 4034-4046, 2016

View Article →
Structural order of water molecules around hydrophobic solutes: Length-scale dependence and solute–solvent coupling

VR Hande, S Chakrabarty

The Journal of Physical Chemistry B 119 (34), 11346-11357, 2015

View Article →
Modeling gating charge and voltage changes in response to charge separation in membrane proteins

I Kim, S Chakrabarty, P Brzezinski, A Warshel

Proceedings of the National Academy of Sciences 111 (31), 11353-11358, 2014

View Article →
Quantifying the mechanism of phosphate monoester hydrolysis in aqueous solution by evaluating the relevant ab initio QM/MM free-energy surfaces

NV Plotnikov, BR Prasad, S Chakrabarty, ZT Chu, A Warshel

The Journal of Physical Chemistry B 117 (42), 12807-12819, 2013

View Article →
Interplay between crystallization and glass transition in binary Lennard-Jones mixtures

A Banerjee, S Chakrabarty, SM Bhattacharyya

The Journal of chemical physics 139 (10), 2013

View Article →
Capturing the energetics of water insertion in biological systems: The water flooding approach

S Chakrabarty, A Warshel

Proteins: Structure, Function, and Bioinformatics 81 (1), 93-106, 2013

View Article →
Realistic simulation of the activation of voltage-gated ion channels

A Dryga, S Chakrabarty, S Vicatos, A Warshel

Proceedings of the National Academy of Sciences 109 (9), 3335-3340, 2012

View Article →
Coarse grained model for exploring voltage dependent ion channels

A Dryga, S Chakrabarty, S Vicatos, A Warshel

Biochimica et Biophysica Acta (BBA)-Biomembranes 1818 (2), 303-317, 2012

View Article →
Understanding Nucleation Phenomena at Large Metastability: From Gas Liquid to Metastable Solids and Polymers

M Santra, RS Singh, S Chakrabarty, B Bagchi

Nanoparticle Assembly: From Fundamentals to Applications, 15, 2011

View Article →
Proton-transport mechanisms in cytochrome c oxidase revealed by studies of kinetic isotope effects

AL Johansson, S Chakrabarty, CL Berthold, M Högbom, A Warshel, ...

Biochimica et Biophysica Acta (BBA)-Bioenergetics 1807 (9), 1083-1094, 2011

View Article →
Anomalous behavior of linear hydrocarbon chains in water–DMSO binary mixture at low DMSO concentration

R Ghosh, S Banerjee, S Chakrabarty, B Bagchi

The Journal of Physical Chemistry B 115 (23), 7612-7620, 2011

View Article →
Exploration of the cytochrome c oxidase pathway puzzle and examination of the origin of elusive mutational effects

S Chakrabarty, I Namslauer, P Brzezinski, A Warshel

Biochimica et Biophysica Acta (BBA)-Bioenergetics 1807 (4), 413-426, 2011

View Article →
Self-Organization of n-Alkane Chains in Water: Length Dependent Crossover from Helix and Toroid to Molten Globule

S Chakrabarty, B Bagchi

The Journal of Physical Chemistry B 113 (25), 8446-8448, 2009

View Article →
Gas-liquid nucleation in a two dimensional system

M Santra, S Chakrabarty, B Bagchi

The Journal of chemical physics 129 (23), 2008

View Article →
Chakrabarty, Santra, and Bagchi Reply

S Chakrabarty, M Santra, B Bagchi

Physical Review Letters 101 (1), 019602, 2008

View Article →
Elucidating the mechanism of nucleation near the gas-liquid spinodal

P Bhimalapuram, S Chakrabarty, B Bagchi

Physical review letters 98 (20), 206104, 2007

View Article →
Power law relaxation and glassy dynamics in Lebwohl-Lasher model near the isotropic-nematic phase transition

S Chakrabarty, D Chakrabarti, B Bagchi

Physical Review E—Statistical, Nonlinear, and Soft Matter Physics 73 (6 …, 2006

View Article →
Universal power law in the orientational relaxation in thermotropic liquid crystals

D Chakrabarti, PP Jose, S Chakrabarty, B Bagchi

Physical review letters, 2005

View Article →