| IP-01 | Bidyut Sarkar | Shiv Nadar University | Investigation of conformational dynamics and ligand binding mechanism of gene regulatory SAM-II / SAM-V tandem riboswitch |
| IP-02 | Niladri Patra | IIT (ISM) Dhanbad | Mapping Conformational and Kinetic Landscapes of 14-3-3σ/α-Synuclein Assembly via Variational Autoencoders and Markov State Models |
| IP-03 | Saumyak Mukherjee | IISER Berhampur | A Bayesian Lens on Molecular Rigidity: Learning Atomic Weights from Ensemble Data |
| IP-04 | Debdas Dhabal | IIT Guwahati | CMA-ES-based Force Field Parameter Optimization of Diiodomethane for Surface Free Energy Calculations |
| IP-05 | Pradip K. Ghorai | IISER Kolkata | Breaking Azeotropes: The Role of Entrainers in Efficient Separation |
| IP-06 | Papri Chakraborty | IIT Kharagpur | Activation of atomically precise monolayer-protected Pt nanoclusters: Formation of active CO oxidation catalysts |
| IP-07 | Utpal Sarkar | Assam University, Silchar | Machine Learning Approach to Screen Potential Donor and Acceptor Fragments: Insights from Chemical Reactivity |
| P-001 | Hirak Jyoti Baishya | IIT Guwahati | Targeting Plasmodium Falciparum Purine Nucleoside Phosphorylase (PfPNP) with Unnatural Nucleosides: A Computational Study |
| P-002 | Surendra Nath Barman | NIT Meghalaya | BSA Conjugated Carbon Nanotubes for Release of Potent Antioxidant Curcumin |
| P-003 | Keniya Basu | University of Calcutta | On the origin of the structural isomerism dependent intersystem crossing : role of spin–orbit and nuclear motion assisted spin–orbit coupling |
| P-004 | Saswata Basu | IIT Kanpur | Quantum phase transitions in time-dependent quantum mechanical scattering |
| P-005 | Suman Bhowmik | IIT Kanpur | Decoding Intersystem Crossing: Molecular Design, Vibrational Control and Environmental Modulation |
| P-006 | Partha Pratim Borah | IIT Guwahati | Rethinking Activity Descriptors for Single-Atom Iron Water Oxidation Catalysts |
| P-007 | Roohi Choudhury | NIT Meghalaya | Deciphering bio-nano interfaces of AgNPs and Ag2SNPs with HSA: mechanistic insights into protein-nanoparticle complexation and their effects on antibacterial activity |
| P-008 | Subhajit Dan | IIT Kanpur | Unraveling the Dynamics of Interfacial Water at Electrified Graphene Surfaces through Theoretical Two-Dimensional Vibrational Sum-Frequency Generation Spectroscopic Study |
| P-009 | Hrishika Dey | IIT (ISM) Dhanbad | Targeting Plasmodium falciparum Calcium-Dependent Protein Kinases: Opportunities for Novel Antimalarial Therapeutics |
| P-010 | Sampriti Ghosh | SINP Kolkata | Lanthanide-Doped Gold Nanocluster Assemblies Exhibiting Dopant-Directed Size Evolution, Symmetry-Controlled Eu3+ Emission, and Selective Chemical Recognition |
| P-011 | Mansi Gupta | Shiv Nadar University, Delhi-NCR | Ultrafast Hole Transport via Host–Guest Binding in Perovskite Nanocrystals: Experiment and Theory |
| P-012 | Injamamul Haque | Presidency University, Kolkata | Tuning Hydrogen Abstraction Reactivity of Fe(IV)=O Corrole Complexes through Local Electric Fields |
| P-013 | Krishna | SVNIT Surat | Interaction Mechanism in LiH-nNH3BH3 (n=1-2) Complexes: Insights from Vibrational and Chemical Shielding Analysis |
| P-014 | Kajal Kumbhakar | | Enhanced Charge Transport Through Ion Networks in Highly Concentrated LiSCN-polyethylene Carbonate Solid Polymer Electrolytes |
| P-015 | Rimi Kundu | IISER Kolkata | Unravelling Magnesium Dependent Conformational Switching in Flaviviral RNA |
| P-016 | Sankar Maity | NIT Rourkela | Glucose-Mediated Stabilization of Ethanol-Stressed Lipid Bilayers: Insights from Molecular Dynamics |
| P-017 | Srimila Mallick | IIT Guwahati | Enhanced Inhibition of Amyloid β Oligomerisation by a Coumarin- Chalcone Hybrid over a Coumarin Derivative |
| P-018 | Sourav Manna | IIT Kharagpur | Thermal and Light-Induced Catalysis in Pyridoxal 5′-Phosphate-Dependent Aspartate Aminotransferase |
| P-019 | Balaram Mondal | IIT Guwahati | Ligand-Specific Binding Mechanism and Dynamic Modulation of Auxin Receptor TIR1 by Structurally Diverse Auxin Analogs |
| P-020 | Anwesha Mukherjee | University of Kalyani | Bile salt incorporated vesicles – Modulation of their characteristics and fluorescence probing of their microenvironment |
| P-021 | Rik Niranjan Mukherjee | SNBNCBS Kolkata | Continuous Time Random Walk in Acetamide Deep Eutectics: Emergence of Dynamical Separation of Particles as Glass Transition is Approached |
| P-022 | Sutanu Mukhopadhyay | SNBNCBS Kolkata | OrFeaUs: Harmonic-Percussive Source Separation (HPSS)-based Feature Extraction from Molecular Dynamics Trajectories |
| P-023 | Tamisra Pal | | Benchmarking Generative-AI-driven sampling of protein conformational landscapes |
| P-024 | Anuvab Panda | IIT Kanpur | Dynamical quantum chaos in one-dimensional transverse field Ising model |
| P-025 | Subir Podder | Raiganj University | A Novel Naphthofluorescein Derivative as an Antioxidant for Biodiesel: Integrated DFT, Molecular Dynamics, and Machine Learning Insights |
| P-026 | Priya | IIT Kanpur | Green’s function formalism for kinetic energy density functional for atoms. |
| P-027 | Madhumita Rano | Ashoka University, Sonipat | State-specific computations of vibrational and electronic excited states |
| P-028 | Rishu | IIT Delhi | Collective Reaction Dynamics during Ligand Exchange in Atomically Precise Metal Nanoclusters |
| P-029 | Saswata Roy | Azim Premji University, Bengaluru | Challenges in scalable excited state semiclassical dynamics |
| P-030 | Gourab Saha | IACS Kolkata | Quasiclassical Reaction Dynamics: Diels−Alder versus hetero-Diels−Alder Reactions |
| P-031 | Dibyamanjaree Samant | IISER Kolkata | Mapping the sgRNA-induced Cas9 conformational activation pathways integrating structure-based modeling and VAMPnet |
| P-032 | Arka Prava Sarkar | SNBNCBS Kolkata | Investigating the nature of anion migration in halide perovskites in presence of single layer graphene |
| P-033 | Mokshi Sharma | Central University of Jammu | Variational Framework for the Calculation of Vibrational States and Thermal Properties with the Effective Harmonic Oscillator |
| P-034 | Sumit Singha | University of North Bengal | Engineering Nanoscale Interfaces for Enhanced Förster Resonance Energy Transfer |
| P-035 | Ananya Sinha | IACS Kolkata | Accelerating Selected Configuration Interaction with Restricted Boltzmann Machine |
| P-036 | Vishal Yadav | IISER Kolkata | From Cause to Consequence: Explainable AI-Guided Reaction Coordinate Reveals Thermodynamic and Kinetic Mechanisms of Nucleic Acid Base-Flipping |
