Research

At some point, when I have more free time, I would like to outline my research interests in more detail. Till then, however, the summary below will have to suffice.

Ongoing Projects and Research Interests

  1. Non-adiabatic molecular dynamics (NAMD) to study the excited state behaviour of biomolecules
  2. Photochemistry of amino-acids and proteins, particularly the mechanisms behind Non-Aromatic Fluorescence (NAF)
  3. Developing methods for causality inference in molecular systems
  4. Developing unsupervised machine learning methods for biomolecular systems (in the context of both classical MD and excited-state NAMD simulations)
  5. Protein-Solvent interactions: Time-dependent Fluorescence Stokes Shift and other locally sensitive phenomena
  6. Machine learning potentials to study crystal polymorphism
  7. Studying allostery and information transfer in proteins
  8. Molecular mechanisms responsible for neurodegenerative diseases
  9. Origin of homochirality in proteins and sugars

Previous Projects

  1. First-Passage Time analysis to understand the diffusive behaviour of water in heterogeneous biological systems (Master’s thesis)
  2. Solving Nonlinear Langevin Equations using techniques inspired by perturbation theory (Relevant Paper)
  3. Developing computational methods to predict aggregate structures of organic dyes
  4. Studying chaotic systems (Rayleigh oscillator) in the context of biophysics
  5. Graph theory inspired methods to study/predict chemical properties