Mb Subrmani37

BS–MS student in Biological Sciences at IISER Kolkata with strong interdisciplinary training in molecular biology, bioinformatics, and computational biology. Experienced in molecular dynamics simulations, protein–ligand interaction analysis, and large-scale data analysis for enzyme engineering using computational tools and machine learning techniques. Research interests focus on applying simulation-based and AI data-driven predictive modeling approaches to understand biomolecular structure, dynamics, and function.

Master's Thesis Researcher - IISER Kolkata - Kolkata, India

(2025-08 - 2026-05)

Comparison of glucose tolerance in thermophilic and mesophilic GH1 family β-glucosidases using molecular dynamics simulations

• Investigated solvent-mediated enzyme dynamics and glucose inhibition using GROMACS simulations.
• Processed and analyzed large-scale microsecond-scale molecular dynamics trajectories using automated pipelines and Python-integrated, Bash-based workflows.
• Analyzed binding affinity, residue-level energy contributions, residence time of glucose, and structural stability and flexibility.
• Identified key determinants of glucose tolerance relevant for enzyme engineering applications.

Internship: Purification, Expression, and Characterization of Dengue Virus Serotypes - IIT Roorkee - Roorkee, India

(2024-05 - 2024-07)

Purification, Expression, and Characterization of Dengue Virus Serotypes in Bacterial Cells for Diagnostic Applications and Identifying potential monoclonal antibodies for therapeutics purposes under Prof. Rajesh Kumar

• Molecular cloning and expression of Dengue virus serotype antigens in E. coli, followed by protein purification using affinity chromatography.
• Successfully confirmed expression, purity, and antigenic activity of all four Dengue serotypes via SDS-PAGE, Western blot, and ELISA, supporting downstream monoclonal antibody screening.

Internship: Thermal Sensitivity analysis of β-glucosidase - IISER Kolkata - Kolkata, India

(2025-05 - 2025-07)

Thermal Sensitivity analysis of β-glucosidase from Thermococcus sp. using molecular dynamics simulations under Prof. Supratim Datta

• Analysed MD trajectories using RMSD, RMSF, SASA, radius of gyration, clitter entropy and contact strength metrics to study protein dynamics.
• Computed protein-ligand interactions (van der Waals, electrostatic, polar, non-polar contributions) and binding free energies using gmxMMPBSA across varying temperature.

BS-MS - Biological Sciences - Indian Institute of Science Education and Research, Kolkata (2022-01 - 2026-06)