Molecular Thermodynamics
The explosion in structural data on bio-molecules provides new opportunities to understand their function in terms of their structure. Using the tools of statistical mechanics and molecular simulations founded on the known structures, faculty in ChemBE are actively involved in interrogating bio-molecular systems to understand their equilibrium properties. Significant effort is also directed to predict bio-molecular structure based on empirical models of interactions. More broadly, the faculty also actively pursues developing statistical mechanical theory and simulation tools to address fundamental problems in chemistry, material science, and computational biophysics.
Representative Images
Participating Faculty
Dilip Asthagiri
Marc Donohue
Jeffrey Gray
Joseph Katz
Representative Publications
- “Eliminating the mean-free-path inconsistency in classical phenomenological model of diffusion for fluids”, G. L. Aranovich and M. D. Donohue, Physica A: Statistical Mechanics and its Applications 373119-141 (2007).
- “Non-van der Waals treatment of the hydrophobic solubilities of CF4”, D. Asthagiri, H. S. Ashbaugh, A. Piryatinski, M. E. Paulaitis, and L. R. Pratt, Journal of the American Chemical Society 129(33) 10133-10140 (2007).
- "Structure prediction of protein-solid surface interactions reveals a molecular recognition motif of statherin for hydroxyapatite." K. Makrodimitris, D. L. Masica, E. T. Kim & J. J. Gray. Journal of the American Chemical Society (2007, ASAP).
