~Publications~

1. Jatin Soni, Rupam Dey, and Taraknath Mandal. Intricate Role of Cholesterol in Membrane Fusion Journal of Chemical Information and Modeling, (2026)
2. Shivam Gupta and Taraknath Mandal. Study of line tension and its impact on protein organization in model domain-forming membranes Physical Chemistry Chemical Physics, 28, 14972–14984 (2026)
3. Shivam Gupta and Taraknath Mandal. Controlling Spatial Organization of HIV Coreceptor CCR5 Journal of Chemical Information and Modeling, 66, 3249–3258 (2026).
4. Yue Zhang, Carlos Silvestre-Roig, Han Fu, Haleh Alimohamadi, Taraknath Mandal, Jonathan W Chen, Elizabeth Wei-Chia Luo, Jaime de Anda, Anna Lívia Linard Matos, Mathis Richter, Anna Mennella, HongKyu Lee, Liana C Chan, Yingrui Wang, Naixin Wang, Hongyu Wang, Xiaohan Wang, Calvin K Lee, Susmita Ghosh, Tsutomu Matsui, Thomas M Weiss, Tiannan Guo, Maomao Zhang, Dapeng Li, Matthew C Wolfgang, Robert S Hagan, Melody MH Li, Matthias Gunzer, Albert Sickmann, Loredana Frasca, Michael R Yeaman, Roberto Lande, Qiang Cui, Oliver Soehnlein, Gerard CL Wong. SARS-CoV-2 peptide fragments selectively dysregulate specific immune cell populations via Gaussian curvature targeting Proceedings of the National Academy of Sciences, 123, e2521841122 (2026).
5. Rupam Dey and Taraknath Mandal. Exploring the Energetics of Membrane Fission Using Molecular Simulations Journal of Chemical Theory and Computation, 22, 1122-1132 (2026).
6. Jatin Soni and Taraknath Mandal. Investigating the Impact of Cholesterol on GP41-Driven HIV Membrane Fusion Journal of Chemical Theory and Computation, 21, 9164-9174 (2025).
7. Rupam Dey and Taraknath Mandal. Viscosity of mixed lipid bilayers: Comparison between atomistic and coarse grained models J. Chem. Phys., 163, 085104 (2025).
8. Haleh Alimohamadi, Elizabeth Wei-Chia Luo, Xiaoying Liu, Wasi Iqbal, Rena Yang, Shivam Gupta, Kelsey A Nolden, Taraknath Mandal, R Blake Hill, Liting Duan, Gerard CL Wong. Dynamin-like Proteins Combine Mechano-constriction and Membrane Remodeling to Enable Two-Step Mitochondrial Fission via a “Snap-through” Instability Journal of the American Chemical Society, 147, 24258-24274 (2025).
9. Sara Dua, Saiema Ahmedi, Taraknath Mandal,, Nikhat Manzoor, Najmul Arfin. Role of H-bonding in the size-dependent formation of zein-geraniol complexes: Effect on anti-fungal activity Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 341, 126431 (2025)
10. Sanjoy Paul, Sayantan Mondal, Zeke A Piskulich, Taraknath Mandal, Qiang Cui. Lipid Membrane Remodeling by (Bio) Polymers and Nanoparticles Mechanistic Insights From Multi-Scale Simulations Membrane Shape and Biological Function, CRC Press, 107-132 (2025) [Book Chapter]
11. Shivam Gupta and Taraknath Mandal. How Are Plastoglobules Formed in Green Algae? The Journal of Physical Chemistry Letters, 16, 4927-4936 (2025).
12. Linghao, ShiFutianyi Wang, Taraknath Mandal, and Ronald G. Larson. Can Coarse-Grained Molecular Dynamics Simulations Predict Pharmaceutical Crystal Growth? Journal of Chemical Theory and Computation, 21, 3321-3324 (2025).
13. Jatin Soni, Shivam Gupta, and Taraknath Mandal. Recalibration of MARTINI‑3 Parameters for Improved Interactions between Peripheral Proteins and Lipid Bilayers. Journal of Chemical Theory and Computation, 20 (21), 9673-9686 (2024).
14. Puspangana Singh, Purba Pahari, Srija Mukherjee, Sharmistha Karmakar, Markus Hoffmann, Taraknath Mandal, and Dibyendu Kumar Das. SARS-CoV-2 spike fusion peptide trans interaction with phosphatidylserine lipid triggers membrane fusion for viral entry. Mbio, 15 (9), e01077-24 (2024).
15. Haleh Alimohamadi, Elizabeth Wei-Chia Luo, Shivam Gupta, Jaime de Anda, Rena Yang, Taraknath Mandal, and Gerard C. L. Wong. Comparing multifunctional viral and eukaryotic proteins for generating scission necks in membranes. ACS Nano, 18, (24), 15545-15556 (2024).
16. Kevin C Courtney, Taraknath Mandal, Yueqi Li, Nikunj Mehta, Debasis Das, Qiang Cui, and Edwin R Chapman. Synaptotagmin 7 outperforms synaptotagmin 1 to open and stabilize nascent fusion pores via robust membrane penetration. Nat. Commun., 14, 7761 (2023).
17. Haleh Alimohamadi, Jaime de Anda, Michelle W. Lee, Nathan W. Schmidt, Taraknath Mandal, and Gerard C. L. Wong. How cell-penetrating peptides behave differently from pore-forming peptides: structure and stability of induced transmembrane pores. J. Am. Chem. Soc., 145, 26095-26105 (2023).
18. Shivam Gupta, Jatin Soni, Awneesh Kumar, and Taraknath Mandal. Origin of the nonlinear structural and mechanical properties in oppositely curved lipid mixtures. J. Chem. Phys., 159, 165102 (2023).
19. Taraknath Mandal, Shivam Gupta, and Jatin Soni. Simulation Study of Membrane Bending by Protein Crowding: A Case Study with the Epsin N-terminal Homology Domain. Soft Matter, 19, 5092-5102 (2023).
20. Kevin C Courtney, Lanxi Wu, Taraknath Mandal, Mark Swift, Zhao Zhang, Mohammad Alaghemandi, Zhenyong Wu, Mazdak M Bradberry, Claire Deo, Luke D Lavis, and others. The complexin C-terminal amphipathic helix stabilizes the fusion pore open state by sculpting membranes. Nat. Struct. Mol. Biol., 29, 97-107 (2022).
21. Shivam Gupta and Taraknath Mandal. Simulation study of domain formation in a model bacterial membrane. Phys. Chem. Chem. Phys., 24, 18133-18143 (2022).
22. Taraknath Mandal. Scission energy and topology of micelles controlled by the molecular structure of additives. Soft Matter, 18, 1678-1687 (2022).
23. Taraknath Mandal, Saverio E Spagnolie, Anjon Audhya, and Qiang Cui. Protein-induced membrane curvature in coarse-grained simulations. Biophys. J., 120, 3211-3221 (2021).
24. Byungsu Kwon, Taraknath Mandal, Matthew R Elkins, Younghoon Oh, Qiang Cui, and Mei Hong. Cholesterol interaction with the trimeric HIV fusion protein gp41 in lipid bilayers investigated by solid-state NMR spectroscopy and molecular dynamics simulations. J. Mol. Biol., 432, 4705-4721 (2020).
25. Mounika Gosika, Taraknath Mandal, and Prabal K Maiti. Modulating Interdendrimer Interactions through Surface Adsorption. Langmuir, 36, 5492-5501 (2020).
26. Taraknath Mandal, Wilson Lough, Saverio E Spagnolie, Anjon Audhya, and Qiang Cui. Molecular simulation of mechanical properties and membrane activities of the ESCRT-III complexes. Biophys. J., 118, 1333-1343 (2020).
27. Jie Hui, Pu-Ting Dong, Lijia Liang, Taraknath Mandal, Junjie Li, Erlinda R Ulloa, Yuewei Zhan, Sebastian Jusuf, Cheng Zong, Mohamed N Seleem, and others. Photo-disassembly of membrane microdomains revives conventional antibiotics against MRSA. Adv. Sci., 7, 1903117 (2020).
28. Jie Hui, Pu-Ting Dong, Lijia Liang, Taraknath Mandal, Junjie Li, Erlinda R Ulloa, Yuewei Zhan, Sebastian Jusuf, Cheng Zong, Mohamed N Seleem, and others. Inhibiting Staphylococcus aureus antibiotic resistance via photo-disassembly of membrane microdomains. Photonic Diagnosis, Monitoring, Prevention, and Treatment of Infections and Inflammatory Diseases, 42-45 (2020).
29. Chaohang Xu, Taraknath Mandal, Ronald G Larson, Deming Wang, and Hetang Wang. A molecular dynamics simulation of the structure of sodium lauryl ether sulfate and poly (vinyl alcohol) at the air/water interface. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 563, 84-94 (2019).
30. Taraknath Mandal and Ronald G Larson. Stretch and breakage of wormlike micelles under uniaxial strain: A simulation study and comparison with experimental results. Langmuir, 34, 12600-12608 (2018).
31. Taraknath Mandal, Peter H Koenig, and Ronald G Larson. Nonmonotonic scission and branching free energies as functions of hydrotrope concentration for charged micelles. Phys. Rev. Lett., 121, 038001 (2018).
32. Taraknath Mandal, Nagarjun V Konduru, Ali Ramazani, Ramon M Molina, and Ronald G Larson. Effect of surface charge and hydrophobicity on phospholipid-nanoparticle corona formation: a molecular dynamics simulation study. Colloid and Interface Science Communications, 25, 7-11 (2018).
33. Anil Kumar Sahoo, Subbarao Kanchi, Taraknath Mandal, Chandan Dasgupta, and Prabal K Maiti. Translocation of bioactive molecules through carbon nanotubes embedded in the lipid membrane. ACS Appl. Mater. Interfaces, 10, 6168-6179 (2018).
34. Taraknath Mandal and Ronald G Larson. Prediction of striped cylindrical micelles (SCMs) formed by dodecyl-$β$-d-maltoside (DDM) surfactants. Soft Matter, 14, 2694-2700 (2018).
35. Wenjun Huang, Taraknath Mandal, and Ronald G Larson. Multiscale computational modeling of the nanostructure of solid dispersions of hydroxypropyl methylcellulose acetate succinate (HPMCAS) and phenytoin. Mol. Pharmaceutics, 14, 3422-3435 (2017).
36. Taraknath Mandal and Ronald G Larson. Nucleation of urea from aqueous solution: Structure, critical size, and rate. J. Chem. Phys., 146, 134501 (2017).
37. Wenjun Huang, Taraknath Mandal, and Ronald G Larson. Computational modeling of hydroxypropyl-methylcellulose acetate succinate (HPMCAS) and phenytoin interactions: A systematic coarse-graining approach. Mol. Pharmaceutics, 14, 733-745 (2017).
38. Taraknath Mandal, Wenjun Huang, Jodi M Mecca, Ashley Getchell, William W Porter, and Ronald G Larson. A framework for multi-scale simulation of crystal growth in the presence of polymers. Soft Matter, 13, 1904-1913 (2017).
39. Ali Ramazani, Taraknath Mandal, and Ronald G Larson. Modeling the hydrophobicity of nanoparticles and their interaction with lipids and proteins. Langmuir, 32, 13084-13094 (2016).
40. Taraknath Mandal, Subbarao Kanchi, KG Ayappa, and Prabal K Maiti. pH controlled gating of toxic protein pores by dendrimers. Nanoscale, 8, 13045-13058 (2016).
41. Taraknath Mandal, Ryan L Marson, and Ronald G Larson. Coarse-grained modeling of crystal growth and polymorphism of a model pharmaceutical molecule. Soft Matter, 12, 8246-8255 (2016).
42. Taraknath Mandal, Chandan Dasgupta, and Prabal K Maiti. Tunable mechanical and thermal properties of ZnS/CdS core/shell nanowires. Phys. Rev. B, 91, 104107 (2015).
43. Taraknath Mandal, Chandan Dasgupta, Prabal K. Maiti. Nature of the effective interaction between dendrimers J. Chem. Phys. 141, 144901 (2014).
44. Taraknath Mandal, Mattaparthi Venkata Satish Kumar, and Prabal K Maiti. DNA assisted self-assembly of PAMAM dendrimers. J. Phys. Chem. B, 118, 11805-11815 (2014).
45. Taraknath Mandal, Chandan Dasgupta, and Prabal K Maiti. Engineering gold nanoparticle interaction by PAMAM dendrimer. J. Phys. Chem. C, 117, 13627-13636 (2013).
46. Taraknath Mandal. Strain induced phase transition in CdSe nanowires: Effect of size and temperature. Appl. Phys. Lett., 101 (2012).
47. Taraknath Mandal, Prabal K Maiti, and Chandan Dasgupta. Mechanical properties of ZnS nanowires and thin films: Microscopic origin of the dependence on size and growth direction. Phys. Rev. B, 86, 024101 (2012).