Phone: (630) 252-8691
The computational approach called "molecular dynamics" (MD) is central to our work. It consists of constructing detailed atomic models of the macromolecular system and, having described the microscopic forces with a potential function, using Newton's classical equation, F=MA, to literally "simulate" the dynamical motions of all the atoms as a function of time. We are also developing a new polarizable force field and efficient free energy computational methodologies for studying macromolecular systems. Website: http://thallium.bsd.uchicago.edu/RouxLab/
H. Yu, T. W. Whitfield, E. Harder, G. Lamoureux, I. Vorobyov, V. M. Anisimov, A. D. Mackerell, and B. Roux. (2010). "Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field." J Chem Theory Comput 6, 774-786.
H. Yu, C. L. Mazzanti, T. W. Whitfield, R. E. Koeppe, O. S. Andersen, and B. Roux. (2010). "A Combined Experimental and Theoretical Study of Ion Solvation in Liquid N-Methylacetamide." J Am Chem Soc 132, 10847-10856.
Y. Luo, and B. Roux. (2010). "Simulation of Osmotic Pressure in Concentrated Aqueous Salt Solutions " J. Phys. Chem. Letters 1, 183-189.
S. Park, J. P. Bardhan, B. Roux, and L. Makowski. (2009). "Simulated X-Ray Scattering of Protein Solutions Using Explicit-Solvent Models." J Chem Phys 130, 134114.
E. Harder, D. E. Walters, Y. D. Bodnar, R. S. Faibish, and B. Roux. (2009). "Molecular Dynamics Study of a Polymeric Reverse Osmosis Membrane." J Phys Chem B 113, 10177-10182.
E. Harder, A. D. Mackerell, and B. Roux. (2009). "Many-Body Polarization Effects and the Membrane Dipole Potential." J. Am. Chem. Soc. 131, 2760-2761.
E. Harder, V. M. Anisimov, T. Whitfield, A. D. MacKerell, Jr., and B. Roux. (2008). "Understanding the Dielectric Properties of Liquid Amides from a Polarizable Force Field." J Phys Chem B 112, 3509-3521.
- 2007-present, Professor, Dept. Biochemistry & Molecular Biology, University of Chicago.
- 2005-present, Research Scientist, Bioscience Division, Argonne National Laboratory, IL.
- 2005-2007, Professor, Institute of Molecular Pediatrics Sciences, University of Chicago.
- 1999-2005, Professor, Department of Biochemistry, Weill Medical College of Cornell University.
- 1996-1999, Associate Professor, joint-appointment Department of Physics and Department of Chemistry, University of Montréal, Canada.
- 1992-1996, Assistant Professor, joint-appointment Department of Physics and Department of Chemistry, University of Montréal, Canada.
- 1991-1992, Centre D'Etudes Atomiques de Saclay (CEA), France, Foreign Scientist Research Fellow.
- 1990, Harvard University, Cambridge, MA, Ph.D. in Biophysics.
- 1984, University of Montréal, Québec, Canada, Master in Biophysics.
- 1982, University of Montrèal, Quèbec, Canada, B.S. in Physics.