Interests
Scientific and professional areas of interest
Scientific Interests
Origins of Life & Astrobiology
How did the first biomolecules form on early Earth? I am fascinated by the chemical processes that could have led to amino acid synthesis under prebiotic conditions, particularly in condensed phase and on mineral surfaces such as montmorillonite clays.
Quantum Molecular Dynamics
Application of ab initio molecular dynamics methods, particularly Car-Parrinello MD, to study chemical reactions at the quantum level. Understanding reaction mechanisms through DFT-based simulations.
Structural Bioinformatics
Computational prediction and quality assessment of biomolecular 3D structures, including RNA (RNA-Puzzles), proteins, and nucleic acids. Protein secondary structure analysis and Ramachandran plot studies.
Drug Design & Metalloenzymes
Computer-aided drug design, molecular docking, and understanding the mechanisms of metalloproteins and metalloenzymes through computational methods. Studies on bleomycin (anti-cancer drug), hemoglobin, and hemerythrin systems.
Machine Learning in Chemistry
Exploring the intersection of machine learning and computational chemistry, including neural network potentials for molecular simulations and AI-driven approaches to biomolecular structure prediction.