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Suman Chakrabarty

Professor

S. N. Bose National Centre for Basic Sciences

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Research Interests

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Professors in Biochemistry

Articles (20)

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2026

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2025

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2024

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2023

Collaborators (4)

Ruth Nussinov

Professor, Senior Scientist

National Institutes of Health

UNITED STATES

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Anjan Barman

Senior Professor and Dean (Faculty)

S. N. Bose National Centre for Basic Sciences

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Sreyan Bhowmick

Senior Research Fellow

S. N. Bose National Centre for Basic Sciences

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Amit Kumawat

Ricercatore

Ospedale San Raffaele

ITALY

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Suman Chakrabarty

Research Interests

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Articles (20)

Phosphorylation induces altered protonation states and allosterically regulates Rac1–RhoGDI complex

Mechanistic Role of Different Functional Groups in Inhibiting Tryptophan Self-Assembly: Comparison between Aromatic and Nonaromatic Hydroxyl Moiety-Rich Chemical Compounds

Mapping Protein–Protein Interaction Hotspots and Unveiling a Cryptic Allosteric Pocket in PLK1 PBD via Mixed‐Solvent Molecular Dynamics

CoWERA: A temporal coherence guided binless resampling algorithm for weighted-ensemble based estimation of rare-event kinetics

Computational strategies for allosteric drug discovery: from cryptic pocket detection to rational design

Structural heterogeneity defines the allosteric landscape and conformational selection mechanism of the PDZ2 domain

PPIscout: Protein–protein interaction site hotspot mapping using mixed amino acid–water molecular dynamics simulation

PathGennie: Rapid Generation of Rare Event Pathways via Direction-Guided Adaptive Sampling Using Ultrashort Monitored Trajectories

Mixed-Solvent Molecular Dynamics Simulation Reveals a Druggable Allosteric Pocket in the PCSK9 C-Terminal Domain

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

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

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

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

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

Phosphorylation-Competent Metastable State of Escherichia coli Toxin HipA

Collaborators (4)

Ruth Nussinov

Anjan Barman

Sreyan Bhowmick

Amit Kumawat

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