Publications (click to access)

Thermal sensitivity of the enzymatic activity of β-glucosidase: simulations lend mechanistic insights into experimental observations, Sneha Sahu, Sayani Ghosh, Sushant Singh, Supratim Datta and Neelanjana Sengupta, Biochemistry (2023)

Base pair compositional variability influences DNA structural stability and tunes hydration thermodynamics and dynamics, Brataraj Ghosh, Sarbajit Layek, Dhananjay Bhattacharyya and Neelanjana Sengupta, J. Chem. Phys. 159, 095101 (2023)

Hydration behavior under confinement and in the presence of a cosolvent: an exploration based on molecular dynamics simulation, Brataraj Ghosh, Sarbajit Layek and Neelanjana Sengupta, J. Chem. Sci. 135, 89 (2023)

Conformational Ensemble of the NSP1 CTD in SARS-Cov2: Perspectives from the Free Energy Landscape, Pallab Dutta, Abhay Kshirsagar, Parth Bibekar and Neelanjana Sengupta, Biophysical Journal 122, 2948-2959 (2023)

Efficient Interrogation of the Kinetic Barriers Demarcating Catalytic States of a Tyrosine Kinase with Optimal Physical Descriptors and Mixture Models, Pallab Dutta and Neelanjana Sengupta, ChemPhysChem, e202200595(1-12), (2022)

Effects of External Perturbations on Protein Systems: A Microscopic View, Pallab Dutta, Priti Roy and Neelanjana Sengupta, ACS Omega (Invited Review Article, 2022)

Dynamical Manifestations of Supercooling in Amyloid Hydration, Priti Roy, Sneha Menon and Neelanjana Sengupta, J. Phys. Chem. B. (2021)

The protein hydration layer in high glucose concentration: Dynamical responses in folded and intrinsically disordered dimeric states, Brataraj Ghosh and Neelanjana Sengupta, Biochem. Biophys. Res. Comm., 577, 124 (2021)

Hydroxy-Porphyrin as an Effective, Endogenous Molecular Clamp during Early Stages of Amyloid Fibrillization, Soumav Nath, Priti Roy, Raki Mandal, Rajat Roy, Alexander K. Buell, Neelanjana Sengupta, Pradip K. Tarafdar., Chem. Asian. J., 16, 3931 (2021)

Hydration of a Small Protein under Carbon Nanotube Confinement: Adsorbed Substates Induce Selective Separation of the Dynamical Response, Priti Roy and Neelanjana Sengupta, J. Chem. Phys., 154, 204702 (2021)

Expectation Maximized Molecular Dynamics: Toward Efficient Learning of Rarely Sampled Features in Free Energy Surfaces from Unbiased Simulations, Pallab Dutta and Neelanjana Sengupta, J. Chem. Phys., 153, 154104 (2020)

Disulfide Reduction Allosterically Destabilizes the β-ladder Sub-Domain Assembly Within the NS1 Dimer of ZIKV, Priti Roy, Subhajit Roy and Neelanjana Sengupta, Biophys. J., 119(8), 1525-1537 (2020)

Amyloid-β Regulates Gap Junction Protein Connexin 43 Trafficking in Cultured Primary Astrocytes, Mahua Maulik, Lakshmy Vasan, Abhishek Bose, Saikat Dutta Chowdhury, Neelanjana Sengupta and Jayasri Das Sarma, J. Biol. Chem. 295(44), P15097-15111, (2020)

Nanoscale Interplay of Membrane Composition and Amyloid Self-Assembly, Sneha Menon, Neelanjana Sengupta and Payel Das, J. Phys. Chem. B., 124(28), 5837-5846 (2020)

The Cold Thermal Response of an Amyloid Oligomer Differs from Typical Globular Protein Cold Denaturation, Sneha Menon and Neelanjana Sengupta, J. Phys. Chem. Letters, 10, 2453-2457 (2019)

Cosolvent impurities in SWCNT nanochannel confinement: length dependence of water dynamics investigated with atomistic simulations, Priti Roy, Brataraj Ghosh, Prathit Chatterjee and Neelanjana Sengupta, J. Chem. Inf. Modeling, 59(5), 2026-2034, (2019)

Influence of crowding and surfaces on protein amyloidogenesis: A thermo-kinetic perspective, Sneha Menon and Neelanjana Sengupta, BBA Proteins & Proteomics, 1867(10), 941-953 (2019)

The influence of hyperglycemic conditions on self-association of the Alzheimer’s Amyloid beta (Aβ1-42) peptide, Sneha Menon and Neelanjana Sengupta, ACS Omega, 2(5), 2134-2147 (2017)

Computational approaches to understanding the biological behaviour of intrinsically disordered proteins, Sneha Menon and Neelanjana Sengupta, Current Science (2017), 112(7), 1444-1454

Structural and dynamics studies of the TetR family protein, CprB from Streptomyces coelicolor in complex with its biological operator sequence, Hussain Bhukya, Asis K. Jana, Neelanjana Sengupta, Ruchi Anand, J. Structural Biology, 198(2), 134-146, (2017)

Glycation induces conformational changes in the amyloid-β peptide and enhances its aggregation propensity: molecular insights, Asis K. Jana, Kedar B. Batkulwar, Mahesh J. Kulkarni and Neelanjana Sengupta, Phys. Chem. Chem. Phys. (2016), 18, 31446-31458

Conformational Features of the Ab42 Peptide Monomer and its Interaction with the Surrounding Solvent, Prabir Khatua, Jaya C. Jose, Neelanjana Sengupta and Sanjoy Bandyopadhyay, Physical Chemistry Chemical Physics, 18, 30144-30159 (2016)

Conformational Energy Landscape of the Ritonavir Molecule, Debayan Chakraborty, Neelanjana Sengupta and David J. Wales, Journal of Physical Chemistry B, 120, 4331-4340 (2016)

Signatures of Protein Thermal Denaturation and Local Hydrophobicity in Domain Specific Hydration Behavior: a Comparative Molecular Dynamics Study, Prathit Chatterjee and Neelanjana Sengupta, Molecular BioSystems, 12, 1139-1150 (2016)

Unraveling Origins of the Heterogeneous Curvature Dependence of Polypeptide Interactions with Carbon Nanostructures, Asis K. Jana, Mrityunjay K. Tiwari, Kumar Vanka and Neelanjana Sengupta, Physical Chemistry Chemical Physics, 18, 5910-5924, (2016)

Tolbutamide Induces Conformational Change and Promotes Albumin Glycation, Sneha B. Bansode, Kedar B. Batkulwar, Shrikant D. Warkad, Asis K. Jana, Neelanjana Sengupta and Mahesh J. Kulkarni, RSC Advances, 5, 40070-40075 (2015)

Perturbations in Inter-Domain Associations May Trigger Onset of Pathogenic Transformations in PrPC: Insights from Atomistic Simulations, Sneha Menon and Neelanjana Sengupta, Molecular BioSystems, 11, 1443-1453 (2015)

The Non-Uniform Early Structural Response of Globular Proteins to Cold Denaturing Conditions: a Case Study with Yfh1, Prathit Chatterjee, Sayan Bagchi and Neelanjana Sengupta, Journal of Chemical Physics, 141, 205103 (2014).

Aβ Self-Association and Adsorption on a Hydrophobic Nanosurface: Competitive Effects and the Detection of Small Oligomers via Electrical Response, Asis K. Jana and Neelanjana Sengupta, Soft Matter, 11(2), 269-279 (2015).

Microscopic Hydration Properties of the Aβ1-42 Peptide Monomer and the Globular Protein Ubiquitin: A Comparative Molecular Dynamics Study, Jaya C Jose, Prabir Khatua, Nupur Bansal, Neelanjana Sengupta and Sanjoy Bandyopadhyay. Journal of Physical Chemistry B, 118(40), 11591-11604 (2014).

Cross Dimerization of Amyloid-β and aSynuclein Proteins in Aqueous Environment: a Molecular Dynamics Simulations Study, Jaya C. Jose, Prathit Chatterjee and Neelanjana Sengupta. PLOS ONE, 9(9), e106883 (2014).

Molecular Investigations of Protriptyline as a Multi- Target Directed Ligand in Alzheimer’s Disease, Sneha B. Bansode, Asis K. Jana, Kedar B. Batkulwar, Shrikant D. Warkad, Rakesh S. Joshi, Neelanjana Sengupta and Mahesh J. Kulkarni, PLOS ONE, 9(8), e105196 (2014).

Surface Induced Collapse of Ab1-42 with the F19A Replacement Following Adsorption on a Single Walled Carbon Nanotube, Asis K. Jana and Neelanjana Sengupta, Biophysical Chemistry, 184, 108-115 (2013).

Molecular Dynamics Simulation Studies of the Structural Response of an Isolated A1-42 Monomer Localized in the Vicinity of the Hydrophilic TiO2 Surface, Jaya C. Jose and Neelanjana Sengupta, European Biophysics Journal, 42, 487-494 (2013).

The basic structural motif and major biophysical properties of Amyloid-β are encoded in the fragment 18–35, Muralidharan Chandrakesan, Bidyut Sarkar, Venus S. Mithu, Rajiv Abhyankar, Debanjan Bhowmik, Suman Nag, Bankanidhi Sahoo, Riddhi Shah, Sushma Gurav, Raja Banerjee, Sucheta Dandekar, Jaya C. Jose, Neelanjana Sengupta, Perunthiruthy K. Madhu, and Sudipta Maiti, Chemical Physics, 422, 80-87 (2013).

Critical Roles of Key Domains in Complete Adsorption of Aβ Peptide on Single-Walled Carbon Nanotubes: Insights with Point Mutations and MD Simulations, Asis K. Jana, Jaya C. Jose and Neelanjana Sengupta, Physical Chemistry Chemical Physics, 15, 837-844 (2013).

Effect of A30P Mutation on the Structural Dynamics of Micelle-Bound aSynuclein Released in Water: A Molecular Dynamics Study, Prathit Chatterjee and Neelanjana Sengupta, European Biophysics Journal, 41, 483-489 (2012).

Adsorption Mechanism and Collapse Propensities of the Full-Length, Monomeric Ab1-42 on the Surface of a Single-Walled Carbon Nanotube: A Molecular Dynamics Simulation Study, Asis K. Jana and Neelanjana Sengupta, Biophysical Journal, 102, 1889-1896 (2012).