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Hydration of a small protein under carbon nanotube confinement: Adsorbed substates induce selective separation of the dynamical response

The Journal of chemical physics, 2021-05, Vol.154 (20), p.204702-204702

2021

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Expectation maximized molecular dynamics: Toward efficient learning of rarely sampled features in free energy surfaces from unbiased simulations

The Journal of chemical physics, 2020-10, Vol.153 (15), p.154104-154104

2020

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Base pair compositional variability influences DNA structural stability and tunes hydration thermodynamics and dynamics

The Journal of chemical physics, 2023-09, Vol.159 (9)

2023

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The Cold Thermal Response of an Amyloid Oligomer Differs from Typical Globular Protein Cold Denaturation

The journal of physical chemistry letters, 2019-05, Vol.10 (10), p.2453-2457

2019

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The non-uniform early structural response of globular proteins to cold denaturing conditions: a case study with Yfh1

The Journal of chemical physics, 2014-11, Vol.141 (20), p.205103-205103

2014

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Cross dimerization of amyloid-β and αsynuclein proteins in aqueous environment: a molecular dynamics simulations study

PloS one, 2014, Vol.9 (9), p.e106883-e106883

2014

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Response of Foldable Protein Conformations to Non-physiological Perturbations: Interplay of Thermal Factors and Confinement

Chemphyschem, 2024-08, p.e202400618

2024

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Influence of Hyperglycemic Conditions on Self-Association of the Alzheimer’s Amyloid β (Aβ1–42) Peptide

ACS omega, 2017-05, Vol.2 (5), p.2134-2147

2017

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Efficient Interrogation of the Kinetic Barriers Demarcating Catalytic States of a Tyrosine Kinase with Optimal Physical Descriptors and Mixture Models

Chemphyschem, 2023-03, Vol.24 (6), p.e202200595-n/a

2023

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The protein hydration layer in high glucose concentration: Dynamical responses in folded and intrinsically disordered dimeric states

Biochemical and biophysical research communications, 2021-11, Vol.577, p.124-129

2021

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Influence of crowding and surfaces on protein amyloidogenesis: A thermo-kinetic perspective

Biochimica et biophysica acta. Proteins and proteomics, 2019-10, Vol.1867 (10), p.941-953

2019

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Molecular investigations of protriptyline as a multi-target directed ligand in Alzheimer's disease

PloS one, 2014-08, Vol.9 (8), p.e105196

2014

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Sensitivity of 2D IR Spectra to Peptide Helicity: A Concerted Experimental and Simulation Study of an Octapeptide

The journal of physical chemistry. B, 2009-09, Vol.113 (35), p.12037-12049

2009

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Effect of Hyperglycemic Conditions on the Early Self-Assembly of the Alzheimer's Amyloid Beta Peptide: Implications for Neurotoxicity

Biophysical journal, 2018-02, Vol.114 (3), p.227a-227a

2018

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Dynamical Manifestations of Supercooling in Amyloid Hydration

The journal of physical chemistry. B, 2022-01, Vol.126 (1), p.44-53

2022

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Nanoscale Interplay of Membrane Composition and Amyloid Self-Assembly

The journal of physical chemistry. B, 2020-07, Vol.124 (28), p.5837-5846

2020

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Disulfide Reduction Allosterically Destabilizes the β-Ladder Subdomain Assembly within the NS1 Dimer of ZIKV

Biophysical journal, 2020-10, Vol.119 (8), p.1525-1537

2020

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Conformational ensemble of the NSP1 CTD in SARS-CoV-2: Perspectives from the free energy landscape

Biophysical journal, 2023-07, Vol.122 (14), p.2948-2959

2023

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Expectation maximised molecular dynamics: An unsupervised machine learning approach toward rapid estimation of biomolecular transition barriers

Biophysical journal, 2024-02, Vol.123 (3), p.43a-43a

2024

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Disulfide Reduction Allosterically Destabilizes the β-Ladder Sub-Domain Assembly Within the NS1 Dimer of ZIKV

Biophysical journal, 2021-02, Vol.120 (3), p.128a-128a

2021

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Competition between Adsorption and Intrinsic Collapse of Full-Length Aβ1-42 on the Surface of a Single-Walled Carbon Nanotube: Insights from Molecular Dynamics Simulations

Biophysical journal, 2013-01, Vol.104 (2), p.508a-508a

Sengupta, Neelanjana

2013

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Conformational Ensemble of the NSP1 CTD in SARS-Cov2: Perspectives from the Free Energy Landscape

Biophysical journal, 2023-02

2023

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Computational approaches to understanding the biological behaviour of intrinsically disordered proteins

Current science (Bangalore), 2017-04, Vol.112 (7), p.1444-1454

2017

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Hydration behavior under confinement and in the presence of a cosolvent: an exploration based on molecular dynamics simulation

Journal of chemical sciences (Bangalore, India), 2023-08, Vol.135 (3), Article 89

2023

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Signatures of protein thermal denaturation and local hydrophobicity in domain specific hydration behavior: a comparative molecular dynamics study

Molecular bioSystems, 2016-01, Vol.12 (4), p.1139-1150

2016

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Hydration of a small protein under carbon nanotube confinement: Adsorbed substates induce selective separation of the dynamical response

Expectation maximized molecular dynamics: Toward efficient learning of rarely sampled features in free energy surfaces from unbiased simulations

Base pair compositional variability influences DNA structural stability and tunes hydration thermodynamics and dynamics

The Cold Thermal Response of an Amyloid Oligomer Differs from Typical Globular Protein Cold Denaturation

The non-uniform early structural response of globular proteins to cold denaturing conditions: a case study with Yfh1

Cross dimerization of amyloid-β and αsynuclein proteins in aqueous environment: a molecular dynamics simulations study

Response of Foldable Protein Conformations to Non-physiological Perturbations: Interplay of Thermal Factors and Confinement

Influence of Hyperglycemic Conditions on Self-Association of the Alzheimer’s Amyloid β (Aβ1–42) Peptide

Efficient Interrogation of the Kinetic Barriers Demarcating Catalytic States of a Tyrosine Kinase with Optimal Physical Descriptors and Mixture Models

The protein hydration layer in high glucose concentration: Dynamical responses in folded and intrinsically disordered dimeric states

Influence of crowding and surfaces on protein amyloidogenesis: A thermo-kinetic perspective

Molecular investigations of protriptyline as a multi-target directed ligand in Alzheimer's disease

Sensitivity of 2D IR Spectra to Peptide Helicity: A Concerted Experimental and Simulation Study of an Octapeptide

Effect of Hyperglycemic Conditions on the Early Self-Assembly of the Alzheimer's Amyloid Beta Peptide: Implications for Neurotoxicity

Dynamical Manifestations of Supercooling in Amyloid Hydration

Nanoscale Interplay of Membrane Composition and Amyloid Self-Assembly

Disulfide Reduction Allosterically Destabilizes the β-Ladder Subdomain Assembly within the NS1 Dimer of ZIKV

Conformational ensemble of the NSP1 CTD in SARS-CoV-2: Perspectives from the free energy landscape

Expectation maximised molecular dynamics: An unsupervised machine learning approach toward rapid estimation of biomolecular transition barriers

Disulfide Reduction Allosterically Destabilizes the β-Ladder Sub-Domain Assembly Within the NS1 Dimer of ZIKV

Competition between Adsorption and Intrinsic Collapse of Full-Length Aβ1-42 on the Surface of a Single-Walled Carbon Nanotube: Insights from Molecular Dynamics Simulations

Conformational Ensemble of the NSP1 CTD in SARS-Cov2: Perspectives from the Free Energy Landscape

Computational approaches to understanding the biological behaviour of intrinsically disordered proteins

Hydration behavior under confinement and in the presence of a cosolvent: an exploration based on molecular dynamics simulation

Signatures of protein thermal denaturation and local hydrophobicity in domain specific hydration behavior: a comparative molecular dynamics study

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