Theoretical Physical Chemistry
Our interest covers a wide range of problems in the area of Condensed Matter Physical Chemistry and Chemical Physics. The areas currently being investigated include the following: (i) Protein-DNA interaction, (ii) Enzyme kinetics (iii) Dynamics of protein folding and energy landscape, (iv) Dynamics of water molecules in biological systems, like proteins and DNA, (v) Relaxation in liquid crystals, (vi) Polymer dynamics with single molecule spectroscopy via FRET, (vii) Förster energy transfer in dyes and nano metal particles (viii) Relaxation in supercooled liquids and binary mixtures, (ix) Phase transition and nucleation phenomena, (x) Ultra-fast chemical reactions, and (xi) Electrical conductivity and viscosity of electrolyte solutions. These problems are investigated by using methods of statistical mechanics and computer simulations. A major thrust of the group is a close collaboration with experimentalists in these areas.
- Distance and orientation dependence of excitation energy transfer: From molecular systems to metal nanoparticles, S. Saini, G. Srinivas and B. Bagchi, J. Phys. Chem. (Feature Article) (2008) (In Press).
- Facilitation, Complexity Growth, Mode Coupling and Activated Dynamics in Supercooled Liquids, S. M. Bhattacharrya, B. Bagchi and P. G. Wolynes, Proc. Natl. Acad. Sci. USA 105, 16077 (2008).
- On the Molecular Mechanism of Drug Intercalation into DNA: A Simulation Study of the Intercalation Pathway, Free Energy, and DNA Structural Changes, A. Mukherjee, R. Lavery,
B. Bagchi, and J. T. Hynes, J. Am. Chem. Soc. 130, 9747 (2008).
- Energy Landscape, Anti-Plasticization and Polydispersity Induced Crossover of Heterogeneity in Supercooled Polydisperse Liquids, S. E. Abraham, S. M. Bhattacharrya and B. Bagchi, Phys. Rev. Lett. 100, 167801 (2008).
- Water inertial reorientation: Hydrogen bond strength and the angular potential, J. L. Skinner,
B. Bagchi, and M. D. Fayer, Proc. Natl. Acad. Sci. USA 105, 5295 (2008).
- Hydrogen bond breaking mechanism and water reorientational dynamics in the hydration layer of lysozyme, B. Jana, S. Pal and B. Bagchi, J. Phys. Chem. B. 112, 9112 (2008).
- Glassiness of Thermotropic Liquid Crystal across the Isotropic-Nematic Transition,
D. Chakrabarti and B. Bagchi, J. Phys. Chem. B (Feature Article), 111(40), 11646 (2007).
- Elucidating the mechanism of nucleation near the gas-liquid spinodal, P. Bhimalapuram,
S. Chakrabarty and B. Bagchi, Phys. Rev. Lett., 98, 206104, (2007)
- Structure and dynamics of DNA-dendrimer complexation: Role of counterions, water, and base pair sequence, P. K. Maiti and B. Bagchi , Nano Letters, 6, 2478 (2006).
- Decoupling phenomena in supercooled liquids: Signatures in the energy landscape, D. Chakrabarti and B. Bagchi, Phys. Rev. Lett. 96, 187801 (2006).
- Energy landscape view of phase transitions and slow dynamics in thermotropic liquid crystals,
D. Chakrabarti and B. Bagchi, Proc. Natl. Acad. Sci. USA 103, 7217 (2006).
- Anomalous orientation-dependent effective pair interaction among Histidine and other amino acid residues in metalloproteins: Breakdown of the hydropathy scale index, A. Mukherjee and
B. Bagchi, Biochemistry 45, 5129 (2006).