Publications
IIT Goa
23.Systematic Modeling of Covalent Inhibitors of SARS-CoV-2 Main Protease and Its Mutants
Pan-Pan Chen, Ashim Nandi*, and Arieh Warshel*
Submitted, 2026
22.Combating Antiviral Drug Resistance: A Multi-Pronged Strategy
Jiao Zhou, Ashim Nandi, Yan Xu, Jing An, Arieh Warshel*, and Ziwei Huang*
Accounts of Chemical Research, 2026 View
21.Role of Quantum Tunneling in Synthetic Organic Chemistry
Tim Schleif*, and Ashim Nandi*
European Journal of Organic Chemistry, 2025 (Concept Article)View
Prior to IIT Goa
20.The Action of Plastic Degrading Enzyme is Accelerated Mainly Due to an Increase in Thermal Stability Rather Than by Inherent Catalytic Effect
A. Nandi, and A.Warshel*
Journal of the American Chemical Society, 2025View
19.Mechanistic Insights into Nitrile and Alkyne Covalent Inhibitors of the SARS-CoV-2 Main Protease
A. Nandi, M. Asadi, Aoxuan Zhang, Zhen T. Chu, and A.Warshel*
ACS Catalysis, 2025View
18.Exploring the Light-Emitting Agents in Renilla Luciferases by an Effective QM/MM Approach
A. Nandi, A. Zhang, Z. T. Chu, W. Xie, Z. Xu, S. Dong, A.Warshel*
Journal of the American Chemical Society, 2024View
17.Assessing the Catalytic Role of Native Glucagon Amyloid Fibrils
A. Nandi†, A. Zhang†, E. Arad, R. Jelenik, and A. Warshel*
ACS Catalysis, 2024View
16.Quantum Tunneling in Computational Catalysis and Kinetics: Is it Really Important?
A. Nandi, G. Molpeceres, P. K. Gupta, J. Martin, J. Kästner, D. T. Major, S. Kozuch*
Comprehensive Computational Chemistry (Book chapter edited by Russell J. Boyd and Manuel Yañez), Elsevier, 2024View
15.Enhancing luciferase activity and stability through generative modeling of natural enzyme sequences
W. Jun Xie†,* D. Liu†, X. Wang†, A. Zhang, Q. Wei, S. Dong, A. Nandi, and A. Warshel*
Proc. Natl. Acad. Sci. U.S.A., 2023View
14.Reactivity and Enantioselectivity in NHC Organocatalysis Provide Evidence for the Complex Role of Modifications at the Secondary Sphere
Z. Alassad†, A. Nandi†, S. Kozuch*, and A. Milo* (†Equal contribution)
Journal of the American Chemical Society, 2023View
13.Thioxobimanes
P. Das, A. Roy, A. Nandi, I. Neogi, Y. Posner, I. Pinkas, S. Kozuch, M. Firer, M. Montag*, F. Grynszpan*
Journal of Organic Chemistry, 2023View
12.Thermally-Activated Tunneling in the Two-Water Bridge Catalyzed Tautomerization of Phosphinylidene Compounds
A. Nandi*, and J. Martin*
ChemPhysChem, 2022View
11.Heavy-Atom Tunneling in the Covalent/Dative Bond Complexation of Cyclo[18]carbon–piperidine
A. Nandi*, and J. Martin*
Journal of Physical Chemistry B, 2022View
10.Visual Organophosphate Vapor Sensing by Dibenzylidine Derivatives Exhibiting Intramolecular Charge Transfer and Aggregation Induced Emission
R. Manikandan, N. Shauloff, A. Nandi, A. Pevzner, S. Marx, R. Jelinek*
Journal of Materials Chemistry C, 2022View
9.Quantum Tunneling on Carbene Organocatalysis: Breslow Intermediate Formation via Water-Bridges
A. Nandi*, Z. Alassad, A. Milo, and S. Kozuch
ACS Catalysis, 2021View
8.Rerouting an Organocatalytic Reaction by Intercepting its Reactive Intermediates
S. Gadekar†, V. Dhayalan†, A. Nandi, I. Zak, S. Barkai, M. Shema-Mizrachi, S. Kozuch, A. Milo*
ACS Catalysis, 2021View
7.Boron Tunnelling in the "Weak" Bond-stretch Isomerization of N-B Lewis Adducts
A. Nandi†, N. Tarannam†, D. R. Silva, C. F. Guerra, T. A. Hamlin*, and S. Kozuch*
ChemPhysChem, 2021View
6.Comment on "Computational evidence for sulfur atom tunneling in the ring flipping reaction of S4N4"
A. Nandi*, S. Kozuch, and J. Kästner
Chemical Physics Letters, 2020View
5.Ping-Pong Tunneling Reactions, Part 2: Boron and Carbon Bell-Clapper Rearrangement
A. Nandi, A. Sucher, A. Tyomkin, and S. Kozuch*
Pure and Applied Chemistry, 2020View
4.Carbon Tunneling in the Automerization of Cyclo[18]Carbon
A. Nandi, E. Solel, and S. Kozuch*
Chemistry – A European Journal, 2020View
3.History and Future of Dative Bonds
A. Nandi, and S. Kozuch*
Chemistry – A European Journal, 2019View
2.Ping-Pong Tunneling Reactions: Can Fluoride Jump at Absolute Zero?
A. Nandi†, A. Sucher†, and S. Kozuch*
Chemistry – A European Journal, 2018View
1.Isotope-Controlled Selectivity by Quantum Tunneling: Hydrogen Migration versus Ring Expansion in Cyclopropylmethyl Carbenes
A. Nandi, D. Gerbig, P. R. Schreiner, W. T. Borden, S. Kozuch*
Journal of the American Chemical Society, 2017View