Suman Chakrabarty (0000-0002-9461-0015)

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Suman Chakrabarty is a theoretical chemist by training, and working in the general area of computational molecular biophysics. His research focuses on development and application of novel computational methodologies to address challenging problems of biological relevance. A few specific topics of interest are enzyme catalysis, coupling of chemical/mechanical/electrostatic energies in bio-machinery, free energy calculation, multi-scale modelling etc.

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SN Bose National Centre for Basic Sciences: Kolkata, West Bengal, IN

2018-05-24 to present | Assistant Professor (Department of Chemical, Biological & Macro-Molecular Sciences)

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Suman Chakrabarty

https://orcid.org/0000-0002-9461-0015

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Employment (4)

SN Bose National Centre for Basic Sciences: Kolkata, West Bengal, IN

National Institute of Science Education and Research: Bhubaneswar, Orissa, IN

National Chemical Laboratory CSIR: Pune, Maharashtra, IN

University of Southern California: Los Angeles, CA, US

Education and qualifications (1)

Indian Institute of Science: Bangalore, Karnataka, IN

Works (50 of 73)

IceCoder: Identification of Ice Phases in Molecular Simulation Using Variational Autoencoder

WeTICA: A directed search weighted ensemble based enhanced sampling method to estimate rare event kinetics in a reduced dimensional space

Elucidating the molecular mechanism of noncompetitive inhibition of acetylcholinesterase by an antidiabetic drug chlorpropamide: identification of new allosteric sites

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

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

Elucidating the microscopic origin of observed anti-correlation between the protein-protein and protein-water interaction energies

Unravelling Antibody-Induced Mechanical Stability of Antigen: Insights from Single-Molecule Studies

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

Conformational Effects on the Absorption Spectra of Phytochromes

Molecular mechanism of regulation of RhoA GTPase by phosphorylation of RhoGDI

Efficient light harvesting in self-assembled organic luminescent nanotubes

Molecular Mechanism of Regulation of RhoA GTPase by Phosphorylation of RhoGDI

Phosphorylation-Competent Metastable State of Escherichia coli Toxin HipA

Molecular Thermodynamic Origin of Substrate Promiscuity in the Enzyme Laccase: Toward a Broad-Spectrum Degrader of Dye Effluents

Design of CO2 Thickeners and Role of Aromatic Rings in Enhanced Oil Recovery Using Molecular Dynamics

Modulation of drug binding ability and augmented enzymatic activity of lysozyme stabilized in presence of surface-active ionic liquids

Allosteric Modulation of PCSK9-LDLR Interaction: Can Structureless Loops be Drug Targets?

Dimer-parity-dependent odd-even effects in photoinduced transitions to cholesteric and twist grain boundary smectic- C* mesophases: Experiments and simulations

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

Molecular Insight into Dye–Surfactant Interaction at Premicellar Concentrations: A Combined Two-Photon Absorption and Molecular Dynamics Simulation Study

How Far Is “Bulk Water” from Interfaces? Depends on the Nature of the Surface and What We Measure

Size-Dependent Order–Disorder Crossover in Hydrophobic Hydration: Comparison between Spherical Solutes and Linear Alcohols

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

Sulfonylurea Class of Antidiabetic Drugs Inhibit Acetylcholinesterase Activity: Unexplored Auxiliary Pharmacological Benefit toward Alzheimer's Disease

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

Organoselenium Compounds as Acetylcholinesterase Inhibitors: Evidence and Mechanism of Mixed Inhibition

Hydroxyl Group-Directed Solvation of Excited-State Intramolecular Proton Transfer Probes in Water: A Demonstration from the Fluorescence Anisotropy of Hydroxyflavones

Morphology and dynamics of self-assembled structures in mixed surfactant systems (SDS + CAPB) in the context of methane hydrate growth

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

Protonation-Induced Dynamic Allostery in PDZ Domain: Evidence of Perturbation-Independent Universal Response Network

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

Support Vector Regression-Based Monte Carlo Simulation of Flexible Water Clusters

Origin of Unusually High Fluorescence Anisotropy of 3-Hydroxyflavone in Water: Formation of Probe–Solvent Cage-like Cluster

A comparison of different water models for melting point calculation of methane hydrate using molecular dynamics simulations

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

Probing into methylene blue interaction with polyglutamic acid: Spectroscopic and molecular dynamics simulation studies

Amino-Acid-Based Ionic Liquids for the Improvement in Stability and Activity of Cytochrome c: A Combined Experimental and Molecular Dynamics Study

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

Critical Assessment of the Interaction between DNA and Choline Amino Acid Ionic Liquids: Evidences of Multimodal Binding and Stability Enhancement

Effect of Sodium Dodecyl Sulfate Surfactant on Methane Hydrate Formation: A Molecular Dynamics Study

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

Molecular Dynamics Simulation and Experimental Study on the Growth of Methane Hydrate in Presence of Methanol and Sodium Chloride

Partially bio-based poly(amide imide)s by polycondensation of aromatic diacylhydrazides based on lignin-derived phenolic acids and aromatic dianhydrides: Synthesis, characterization, and computational studies

Hidden electrostatic basis of dynamic allostery in a PDZ domain

Electrostatic Origin of the Red Solvatochromic Shift of DFHBDI in RNA Spinach

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

Nucleotide Dependent Switching in Rho GTPase: Conformational Heterogeneity and Competing Molecular Interactions

Temperature-Induced Misfolding in Prion Protein: Evidence of Multiple Partially Disordered States Stabilized by Non-Native Hydrogen Bonds

Mechanism of Unfolding of Human Prion Protein

Exploration of the presence of bulk-like water in AOT reverse micelles and water-in-oil nanodroplets: the role of charged interfaces, confinement size and properties of water

Peer review (54 reviews for 22 publications/grants)