Updated on 2026/09/30

写真a

 
Dutta Chowdhury Unmesh
 
Organization
Research Institute for Interdisciplinary Science Special-Appointment Assistant Professor
Position
Special-Appointment Assistant Professor
External link

Research Interests

  • Coarse grain modeling

  • Molecular Dynamics

  • Lipid bilayers

 

Papers

  • Probing lithium-ion induced micro-environment changes in pyrrolidinium-based mono-cationic and di-cationic ionic liquids

    Mahapatra, A., Chowdhury, U.D., Parida, S., Barik, S., Ghosh, J., Bhargava, B.L., Sarkar, M.

    Physical Chemistry Chemical Physics   27 ( 28 )   2025

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1039/d5cp00365b

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  • Deciphering the Role of Anions of Ionic Liquids in Modulating the Structure and Stability of ct-DNA in Aqueous Solutions

    Amita Mahapatra, Unmesh Dutta Chowdhury, Sahadev Barik, Subhakanta Parida, B.L. Bhargava, Moloy

    Langmuir   2023.11

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.langmuir.3c02459

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  • Phosphatidylinositol (PI) Lipids Modulate the Binding of Tau Fibrils on Lipid Bilayers

    Unmesh Dutta Chowdhury, Arnav Paul, B.L. Bhargava

    2023.9

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    Publishing type：Research paper (scientific journal)   Publisher：Cold Spring Harbor Laboratory  

    <jats:p>Phosphatidylinositol (PI) lipids play a crucial role as a vital lipid component in cell membrane domain formation, contributing to cell signaling. In this study, we investigate the impact of PI lipids on the conformational dynamics of tubulin-associated unit (tau) fibrils through multiscale modelling. While prior experimental work by the Lecomte group has demonstrated the influence of PI lipids on the morphology and secondary structure of tau fragments, a detailed molecular understanding of the binding mechanism between tau and PI-incorporated lipids remains absent. Our molecular dynamics (MD) simulations reveal the intricate molecular mechanisms governing tau binding to PI-incorporated bilayers. Specifically, we conduct MD simulations on lipid patches containing 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (PC) and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol (PG), enabling us to explore conformational changes in the R3--R4 section of tau fibrils. Control simulations are conducted on pure lipid patches without tau fibrils, as well as on tau fibrils within bulk water. Our findings demonstrate that PI-incorporated lipids exhibit a stronger affinity for binding to tau fibrils compared to pure PC/PG lipids. All-atom simulations highlight the potential docking sites for PI headgroups at positively charged residues (Lysine, Arginine) on the tau surface. Moreover, the aggregation of PI lipids facilitates tau binding to the membrane. These results not only enhance our comprehension of the disruption of PI-incorporated bilayers, but also shed light on the stability of the tau over the PI containing bilayers.</jats:p>

    DOI： 10.1101/2023.09.20.558589

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  • Understanding the screening effect of aqueous DES on the IDPs: A molecular dynamics simulation study using amyloid β42 monomer

    Unmesh D. Chowdhury, Insha Malayil, B.L. Bhargava

    Journal of Molecular Graphics and Modelling   119   108398 - 108398   2023.3

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    Language：English   Publishing type：Research paper (scientific journal)   Publisher：Elsevier {BV}  

    DOI： 10.1016/j.jmgm.2022.108398

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  • Interaction of the tau fibrils with the neuronal membrane International journal

    Chowdhury, U.D., Paul, A., Bhargava, B.L.

    Biophysical Chemistry   298   2023

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    Publishing type：Research paper (scientific journal)   Publisher：Cold Spring Harbor Laboratory  

    DOI： 10.1016/j.bpc.2023.107024

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  • The Effect of Lipid Composition on the Dynamics of Tau Fibrils

    Unmesh D. Chowdhury, Arnav Paul, B. L. Bhargava

    Proteins: Structure, Function, and Bioinformatics   2022.7

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    Language：English   Publishing type：Research paper (scientific journal)   Publisher：Wiley  

    DOI： 10.1101/2022.02.16.480652

    DOI： 10.1002/prot.26401

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  • Understanding the conformational changes in the influenza B M2 ion channel at various protonation states

    Unmesh D. Chowdhury, B.L. Bhargava

    Biophysical Chemistry   106859 - 106859   2022.7

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    Language：English   Publishing type：Research paper (scientific journal)   Publisher：Elsevier {BV}  

    DOI： 10.1016/j.bpc.2022.106859

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  • Anatomy of Classical Boron–Boron Bonding: Overlap and sp Dissonance

    Pattath D. Pancharatna, Sohail H. Dar, Unmesh D. Chowdhury, Musiri M. Balakrishnarajan

    The Journal of Physical Chemistry A   2022.5

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    Language：English   Publishing type：Research paper (scientific journal)   Publisher：American Chemical Society ({ACS})  

    DOI： 10.1021/acs.jpca.2c01981

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  • The effect of external salts on the aggregation of the multiheaded surfactants: All-atom molecular dynamics studies

    Sandeep Dash, Unmesh D. Chowdhury, B.L. Bhargava

    Journal of Molecular Graphics and Modelling   111   108110 - 108110   2022.3

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    Language：English   Publishing type：Research paper (scientific journal)   Publisher：Elsevier {BV}  

    DOI： 10.1016/j.jmgm.2021.108110

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  • Helix-coil transition and conformational deformity in Aβ42-monomer: a case study using the Zn2+ cation

    Unmesh D. Chowdhury, B. L. Bhargava

    Journal of Biomolecular Structure and Dynamics   1 - 12   2021.5

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    Language：English   Publishing type：Research paper (scientific journal)   Publisher：Informa {UK} Limited  

    DOI： 10.1080/07391102.2021.1927190

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  • Excited state hyperpolarizability of LiAlH4 computed at the FSMRCCSD level and its use for mixed-frequency laser

    Chowdhury, Unmesh Dutta, Bag, Arijit

    Theoretical Chemistry Accounts   137 ( 2 )   23 - 23   2018

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    Publishing type：Research paper (scientific journal)  

    DOI： 10.1007/s00214-018-2203-6

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Academic Activities

  • Peer Review

    Role(s)：Peer review

    RSC Advances 

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    Type：Peer review 

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  • Peer Review

    Role(s)：Peer review

    Computational and Structural Biotechnology Journal 

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