1. Yogendra Kumar, Abhishek Kumar Gupta, & Upendra Natarajan. "Conformational and intermolecular structure of stereoregular isomers of poly (acrylic acid) (PAA) and Na+-poly (acrylate) polyelectrolyte (Na+-PAA) in dilute aqueous solution: a molecular dynamics simulation study". Molecular Simulation, 2020, 46(18), 1483-1499. https://doi.org/10.1080/08927022.2020.1846036.

2. Yogendra Kumar, & Upendra Natarajan. "Structure of interpolymer complex between poly (acrylic acid) and poly (ethylene oxide) in aqueous salt solution: a molecular dynamics simulation study". Molecular Simulation, 2022, 49(8), 743-757.  https://doi.org/10.1080/08927022.2023.2189982.

3. Yogendra Kumar, Subhadeep Basu, Dipankar Chatterji, Anirban Ghosh, N. Jayaraman, Prabal Kumar Maiti. "Self-assembly of mycolic acid in water: monolayer or bilayer". Langmuir, 2025, 41(5), 3140-3156. https://doi.org/10.1021/acs.langmuir.4c03743. 

(bioRxiv 2024.08.13.607716; https://doi.org/10.1101/2024.08.13.607716)

4. Tarun Maity, Yogendra Kumar, Ashish Kumar Singha Deb, Sk Musharaf Ali, and Prabal Kumar Maiti. "Enhanced and Efficient Extraction of Uranyl Ions from Aqueous Waste through Graphene/CNT-PAMAM Nanocomposites". Langmuir, 2025, 41(22), 13811-13823. https://doi.org/10.1021/acs.langmuir.5c00280  (arXiv:2501.13496 (2025). https://doi.org/10.48550/arXiv.2501.13496)

5. Tarun Maity, Yogendra Kumar, and Prabal Kumar Maiti. “Complexation of siRNA with Galactose-Functionalized Dendrimer: PAMAM vs PETIM” Langmuir (accepted) (Equal Author Contribution)

bioRxiv (2025): 2025-01.  https://doi.org/10.1101/2025.01.18.633705.

6. Mrinal Arandhara, Yogendra Kumar, Narendra M Dixit, Prabal Kumar Maiti. "Clade-specific influences of glycans on Broadly Neutralizing Antibodies and HIV-1 interactions". Journal of Chemical and Information Modeling. https://doi.org/10.1021/acs.jcim.5c01051 

bioRxiv (2025): 2025-01. https://doi.org/10.1101/2025.05.20.655089.