Broadly, my research focuses on the mechanistic insights of biological behavior at different nano interfaces using in silico studies. A key focus of my work is to understand how different confinement media and thermal fluctuations influence water dynamics and protein conformational landscapes in nanoscopic environments. Currently, I am studying the distinct self-assembly behavior of short peptides, a process fundamental to biological systems and a powerful strategy for the development of functional biomaterials. My work highlights how packing modes and solvent conditions govern the thermodynamic stability of peptide aggregates. Together, these findings contribute to the rational design of next-generation biomaterials with tunable structural and functional properties.
SV3.mp4Our current work, in collaboration with Dr. Goutam Ghosh (CeNS, Bangalore), focuses on a chromophore-conjugated synthetic tetrapeptide that self-assembles into nanostructures exhibiting distinct piezoelectric responses under varying solvent conditions. Molecular dynamics simulations provide insights into how solvent environments modulate molecular packing, structural rigidity, and hydration dynamics offering design principles for next-generation peptide-based biomaterials.
This study shows that confinement and reduced thermal energy significantly influence protein conformational states, affecting folding propensities and compressibility by narrowing structural and thermodynamic distinctions across variable protein states. Hydration layer entropy, which varies with conformation in bulk, becomes uniform under confinement. These changes, linked to protein-water hydrogen bonding dynamics, highlight the complex interplay within bio-nano environments. These insights may leverage further research on biologically relevant interfaces, enhancing mechanistic understanding and potential applications.
This work investigates the unique behaviors of confined water within single walled carbon nanotubes (SWCNTs), a topic of growing interest since the discovery of graphene sheets and CNTs nearly seven decades ago. These materials hold significant potential for applications in cost-effective biosensors and nanofiltration devices. Previous studies indicate that water molecules can flow through hydrophobic confinement by adopting either a single chain-like structure or distinct layering, depending on nanochannel dimensions. Building on our earlier findings of anomalous water behavior in the presence of the cosolvent, this work demonstrates the interplay between density deviation and dynamical fluctuations of confined water molecules at various time points across variable length scales of the carbon nanotube in the presence or absence of hexafluoro-2-propanol (HFIP).