Publications by authors named "Suman Chakrabarty"

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Phosphorylation induces altered protonation states and allosterically regulates Rac1-RhoGDI complex.
Krishnendu Sinha, Amit Kumawat, Hyunbum Jang, Ruth Nussinov, Suman Chakrabarty

Protein Sci· January 2026

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Mixed-Solvent Molecular Dynamics Simulation Reveals a Druggable Allosteric Pocket in the PCSK9 C-Terminal Domain.
Sutanu Mukhopadhyay, Suman Chakrabarty

J Phys Chem B· November 2025

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PathGennie: Rapid Generation of Rare Event Pathways via Direction-Guided Adaptive Sampling Using Ultrashort Monitored Trajectories.
Dibyendu Maity, Shaheerah Shahid, Suman Chakrabarty

J Chem Theory Comput· November 2025

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Harnessing Allostery to Modulate Protein-Protein Interactions: From Function to Therapeutic Innovations.
Sutanu Mukhopadhyay, Krishnendu Sinha, Suman Chakrabarty

J Mol Biol· October 2025

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Transgenic Tobacco Plants Expressing Synthetic Peptides: A Functional and Structural Analysis for Pathogen Resistance.
Karishma Biswas, Sudipta Mitra, Dibakar Roy, Sanhita Roy, Dibakar Sarkar, Suman Chakrabarty

Plant Biotechnol J· September 2025

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Unraveling antibody-induced mechanical stability of antigen: Insights from single-molecule studies.
Soham Chakraborty, Shivam Pandit, Krishnendu Sinha, Madhu Bhatt, Debojyoti Chowdhury, Suman Chakrabarty

Protein Sci· July 2025

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Mapping conformational landscape in protein folding: Benchmarking dimensionality reduction and clustering techniques on the Trp-Cage mini-protein.
Sayari Bhattacharya, Suman Chakrabarty

Biophys Chem· April 2025

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IceCoder: Identification of Ice Phases in Molecular Simulation Using Variational Autoencoder.
Dibyendu Maity, Suman Chakrabarty

J Chem Theory Comput· February 2025

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WeTICA: A directed search weighted ensemble based enhanced sampling method to estimate rare event kinetics in a reduced dimensional space.
Sudipta Mitra, Ranjit Biswas, Suman Chakrabarty

J Chem Phys· January 2025

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Elucidating the molecular mechanism of noncompetitive inhibition of acetylcholinesterase by an antidiabetic drug chlorpropamide: identification of new allosteric sites.
Abhinandan Das, Krishnendu Sinha, Suman Chakrabarty

Phys Chem Chem Phys· November 2024

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Ion-Pairing Propensity in Guanidinium Salts Dictates Their Protein (De)stabilization Behavior.
Ria Saha, Subhadip Chakraborty, Krishnendu Sinha, Partha Pyne, Sreya Pal, Suman Chakrabarty

J Phys Chem Lett· October 2024

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Molecular Insights into the Conformational and Binding Behaviors of Human Serum Albumin Induced by Surface-Active Ionic Liquids.
Dhiman Ray, Dipak Chamlagai, Sugam Kumar, Sutanu Mukhopadhyay, Suman Chakrabarty

J Phys Chem B· July 2024

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Leveraging Bidirectional Nature of Allostery To Inhibit Protein-Protein Interactions (PPIs): A Case Study of PCSK9-LDLR Interaction.
Krishnendu Sinha, Ipsita Basu, Zacharia Shah, Salim Shah, Suman Chakrabarty

J Chem Inf Model· May 2024

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Conformational Effects on the Absorption Spectra of Phytochromes.
Supriyo Santra, Rabindra Nath Manna, Suman Chakrabarty, Debashree Ghosh

J Phys Chem B· April 2024

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Molecular mechanism of regulation of RhoA GTPase by phosphorylation of RhoGDI.
Krishnendu Sinha, Amit Kumawat, Hyunbum Jang, Ruth Nussinov, Suman Chakrabarty

Biophys J· January 2024

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Enabling Broader Adoption of Biocatalysis in Organic Chemistry.
Evan O Romero, Anthony T Saucedo, José R Hernández-Meléndez, Di Yang, Suman Chakrabarty

JACS Au· August 2023

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Efficient light harvesting in self-assembled organic luminescent nanotubes.
Shubhra Kanti Bhaumik, Dibyendu Maity, Ipsita Basu, Suman Chakrabarty, Supratim Banerjee

Chem Sci· April 2023

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Phosphorylation-Competent Metastable State of Toxin HipA.
Bhawna Pandey, Krishnendu Sinha, Aditya Dev, Himal K Ganguly, Smarajit Polley, Suman Chakrabarty

Biochemistry· March 2023

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Molecular Thermodynamic Origin of Substrate Promiscuity in the Enzyme Laccase: Toward a Broad-Spectrum Degrader of Dye Effluents.
Sudipta Mitra, Arnab Sil, Ranjit Biswas, Suman Chakrabarty

J Phys Chem Lett· February 2023

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Design of CO Thickeners and Role of Aromatic Rings in Enhanced Oil Recovery Using Molecular Dynamics.
Kavya Mrudula Tadepalli, Suman Chakrabarty, Pramod Patil, Rajnish Kumar

Langmuir· January 2023

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Development of a P450 Fusion Enzyme for Biaryl Coupling in Yeast.
Lara E Zetzsche, Suman Chakrabarty, Alison R H Narayan

ACS Chem Biol· November 2022

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Traceless cysteine-linchpin enables precision engineering of lysine in native proteins.
Neelesh C Reddy, Rajib Molla, Pralhad Namdev Joshi, Sajeev T K, Ipsita Basu, Suman Chakrabarty

Nat Commun· October 2022

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Dimer-parity-dependent odd-even effects in photoinduced transitions to cholesteric and twist grain boundary smectic-C^{*} mesophases: Experiments and simulations.
Rajalaxmi Sahoo, Dibyendu Maity, D S Shankar Rao, Suman Chakrabarty, C V Yelamaggad

Phys Rev E· October 2022

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Molecular Insight into Dye-Surfactant Interaction at Premicellar Concentrations: A Combined Two-Photon Absorption and Molecular Dynamics Simulation Study.
Sk Imadul Islam, Partha Pyne, Dipak Kumar Das, Shounak Mukherjee, Suman Chakrabarty

Langmuir· March 2022

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The Transformative Power of Biocatalysis in Convergent Synthesis.
Lara E Zetzsche, Suman Chakrabarty, Alison R H Narayan

J Am Chem Soc· March 2022

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