Ashim Nandi

Ashim Nandi

Postdoctoral Research Associate at USC

Publications

Note: * denotes corresponding author. ‡ Equally contributed.

  1. A. Nandi,* and T. Schleif*. The Role of Quantum Mechanical Tunneling in Synthetic Organic Chemistry. (Manuscript in preparation).

  2. J. Zhou,† A. Nandi,† M. Wu,† A. Warshel,* Z. Huang*. Drug-resistant Mutations of Viral Proteases Studied by Chemical and Computational Strategies. (Manuscript in preparation).

  3. A. Nandi,* A. Zhang, R. Halder, A. Warshel*. Catalytic Mechanism of Renilla Luciferase. (Manuscript in preparation).

  4. A. Nandi, M. Asadi, A. Zhang, Zhen T. Chu, A. Warshel*. Mechanistic Insights into Nitrile and Alkyne Covalent Inhibitors of the SARS-CoV-2 Main Protease. ACS Catalysis, 2024 (Just accepted). (DOI).

  5. A. Nandi, A. Zhang, Z. T. Chu, W. Xie, Z. Xu, S. Dong, A. Warshel*. Exploring the Light-Emitting Agents in Renilla Luciferases by an Effective QM/MM Approach. Journal of the American Chemical Society, 2024 (Just published) (DOI).

  6. A. Nandi, A. Zhang, E. Arad, R. Jelenik, A. Warshel*. Assessing the Catalytic Role of Native Glucagon Amyloid Fibrils. ACS Catalysis, 2024, 14, 4656-4664 (DOI).

  7. W. Jun Xie†,* D. Liu†, X. Wang†, A. Zhang, Q. Wei, A. Nandi, S. Dong,* Arieh Warshel*. Computational Luciferase Engineering by Generative Modeling of Natural Enzyme Sequences. PNAS, 2023 Nov 28;120(48):e2312848120 (DOI).

  8. Z. Alassad‡, A. Nandi‡, S. Kozuch,* A. Milo*. Strategic Design of Organocatalysts through in-situ Dynamic Modifiers: A Combined Experimental and Computational Studies. Journal of the American Chemical Society, 2023, 145, 1, 89–98 (DOI).

  9. P. Das, A. Roy, A. Nandi, I. Neogi,1, Y. Posner, I. Pinkas, S. Kozuch, M. Firer, M. Montag,* F. Grynszpan*. Thioxobimanes. Journal of Organic Chemistry, 2023, 88 (19), 13475-13489 (DOI).

  10. A. Nandi,* J. Martin*. Thermally-Activated Tunneling in the Two-Water Bridge Catalyzed Tautomerization of Phosphinylidene Compounds.
    ChemPhysChem, 2022, 23, e2022003 (DOI).

  11. A. Nandi,* J. Martin*. Heavy-Atom Tunneling in the Covalent/Dative Bond Complexation of Cyclo[18]carbon–piperidine. Journal of Physical Chemistry B, 2022, 26, 1799–1804 (DOI).

  12. R. Manikandan, N. Shauloff, A. Nandi, A. Pevzner, S. Marx, R. Jelinek*. Visual Organophosphate Vapor Sensing by Dibenzylidine Derivatives Exhibiting Intramolecular Charge Transfer and
    Aggregation Induced Emission. Journal of Materials Chemistry C, 2022, 10, 5458-5465 (DOI).

  13. A. Nandi*, Z. Alassad, A. Milo, S. Kozuch. Quantum Tunneling on Carbene Organocatalysis: Breslow Intermediate Formation via Water-Bridges. ACS Catalysis, 2021, 11, 14836–14841 (DOI).

  14. S. Gadekar‡, V. Dhayalan‡, A. Nandi, I. Zak, S. Barkai, M. Shema-Mizrachi, S. Kozuch, A. Milo*. Rerouting an Organocatalytic Reaction by Intercepting its Reactive Intermediates. ACS Catalysis, 2021, 11, 14561–14569 (DOI).

  15. A. Nandi‡, N. Tarannam‡, D. R. Silva, C. F. Guerra, T. A. Hamlin,* S. Kozuch*. Boron Tunnelling in the “Weak” Bond-stretch Isomerization of N-B Lewis Adducts. ChemPhysChem, 2021, 22, 1857-1862 (DOI).

  16. A. Nandi*, S. Kozuch, J. Kästner. Comment on “Computational evidence for sulfur atom tunneling in the ring flipping reaction of S4N4”. Chemical Physics Letters, 2020, 754, 137678 (DOI).

  17. A. Nandi, A. Sucher, A. Tyomkin, S. Kozuch*. Ping-Pong Tunneling Reactions, Part 2: Boron and Carbon Bell-Clapper. Rearrangement. Pure and Applied Chemistry, 2020, 92, 39-47 (DOI).

  18. A. Nandi, E. Solel, S. Kozuch*. Carbon Tunneling in the Automerization of Cyclo[18]Carbon. Chemistry – A European Journal, 2020, 26, 625-628 (DOI).

  19. A. Nandi, S. Kozuch*. History and Future of Dative Bonds. Chemistry – A European Journal, 2019, 25, 1-15 (DOI).

  20. A. Nandi‡, A. Sucher‡, S. Kozuch*. Ping-Pong Tunneling Reactions: Can Fluoride Jump at Absolute Zero?. Chemistry – A European Journal, 2018, 24, 16348-16355 (DOI).

  21. A. Nandi, D. Gerbig, P. R. Schreiner, W. T. Borden, S. Kozuch*. Isotope-Controlled Selectivity by Quantum Tunneling: Hydrogen Migration versus Ring Expansion in Cyclopropylmethyl carbenes. Journal of the American Chemical Society, 2017, 139, 9097-9099 (DOI).

  22. A. Nandi, G. Molpeceres, P. K. Gupta, J. Martin, J. Kästner, D. T. Major, S. Kozuch*. Quantum Tunneling in Computational Catalysis and Kinetics: Is it Really Important?. Chapter in reference work Comprehensive Computational Chemistry (edited by Russell J. Boyd and Manuel Yañez), Vol. 4, pp. 713-734 (2024) (DOI).