Education
- Postdoctoral, Los Alamos National Laboratory, Los Alamos Theoretical Chemistry. 2002-2005
- Postdoctoral, The Scripps Research Insitute, La Jolla Molecular Biology. 1999-2002
- Ph.D., University of Delaware, Newark. Chemical Engineering. 1999
- M.S., University of Michigan, Ann Arbor. Chemical Engineering. 1999
- B.S., Indian Insitute of Technology, Madras, India. Chemical Engineering. 1999
Research Interests
Water is the most important bio-molecule; it is a chemically active matrix that supports all known life processes. Our interests are in understanding the role of water in the structure and function of proteins and other macromolecules. Of current interest to us are fundamental issues concerning ion-specific effects in biology, metal-protein interactions in ion-channels and in zinc-finger proteins, and the formation of gas-hydrates. We rely on statistical mechanical theory to scaffold computer simulations that include continuum electrostatics, classical and ab initio molecular dynamics methods.
Publications
- D. Asthagiri, H. S. Ashbaugh, A. Piryatinski, M. E. Paulaitis, L. R. Pratt, “Non-van der Waals treatment of the hydrophobic solubilities of CF4, Journal of the American Chemical Society, 129, 10133-10140, 2007.
- D. Asthagiri, L. R. Pratt, and M. E. Paulaitis, “Role of fluctuations in the snug-fit mechanism of KcsA channel selectivity”, Journal of Chemical Physics, 125, 024701, 2006.
- D. Asthagiri. A. Paliwal, D. Abras, M. E. Paulaitis, and A. M. Lenhoff, “A consistent experimental and modeling approach to light scattering studies of protein-protein interactions in solution”, Biophysical Journal, 88, 3300-3309, 2005.
- D. Asthagiri, L. R. Pratt, J. D. Kress, “Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics”, Physical Review E, 68, 041505, 2003.
- D. Asthagiri, L. R. Pratt, H. S. Ashbaugh, “Absolute hydration free energies of ions, ion-water clusters, and quasichemical theory”, Journal of Chemical Physics, 119, 2702-2708, 2003.
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