CV

Education

• Ph.D in Computational Molecular Modeling, Centre for Computational and Data Sciences, IIT Kharagpur, West Bengal, India
  • Thesis Title: Mechanistic Insights into Supramolecular Polymerization: Non-covalent Interactions, Solvent Influence, and Impact of Moiety.
• M.Sc. in Mathematics, Pondicherry University, Puducherry, India
  • Courses: Linear Algebra, Real Analysis, Numerical Methods, Differential Equations, Fluid Mechanics, Integral Transforms, Graph Theory
• B.Sc. in Mathematics, The University of Burdwan, West Bengal, India

Research experience

• Jan, 2025 - now: Research Associate at Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR)
  • Project: Data-science Approach in Atmospheric Water Harvesting Through Porous Materials.
  • Supervisor: Prof. Balasubramanian Sundaram, Chemistry and Physics of Materials Unit, JNCASR, Bengalore
• Jan, 2024 - Jan, 2025: Teaching Assistant at Indian Institute of Technology Kharagpur (IIT Kharagpur)
  • Supervisor: Dr. Sandeep Kumar Reddy, Centre for Computational and Data Sciences, IIT Kharagpur
• Jan, 2021 - Jan, 2024: Senior Research Fellow at Indian Institute of Technology Kharagpur (IIT Kharagpur)
  • Supervisor: Dr. Sandeep Kumar Reddy, Centre for Computational and Data Sciences, IIT Kharagpur
• Jan, 2019 - Jan, 2021: Junior Research Fellow at Indian Institute of Technology Kharagpur (IIT Kharagpur)
  • Supervisor: Dr. Sandeep Kumar Reddy, Centre for Computational and Data Sciences, IIT Kharagpur

Scientific expertise

• Classical molecular dynamics (MD), Ab Initio Molecular Dynamics, Monte Carlo (MC) simulations
• Data-science techniques
• Enhanced sampling techniques: Umbrella sampling, Metadynamics, Replica exchange
• Markov state modeling (MSM)
• Electronic structure calculations

Technical skills

• Programming: FORTRAN, Python, Bash Scripting
• Packages
  • MD & MC: GROMACS, LAMMPS, RASPA
  • DFT: GAUSSIAN, CP2K, DFTB+, xTB
  • MSM: PyEMMA, Deeptime
  • Others: PLUMED, MDAnalysis, VMD, AmberTools, GAUSSVIEW
• High Performance Computing (HPC)
  • Linux/Unix
  • Practical experience in installing and troubleshooting computational software on clusters