Postdoctoral Fellow

Demian Riccardi Dept. of Biochemistry Faculty Supervisor: George N. Phillips, Jr. Email: dmriccardi@wisc.edu 262- 3408

X-ray crystallography investigations of biological molecules would be
much simpler if only the atoms would keep still! Although, the fact
that they do not provides the possibility of gaining insights into
the dynamics inherent to the three-dimensional structure. The total
X-ray scattering data contains Bragg reflections and the diffuse
scattering, between Bragg peaks, that can be related to the
correlated motions of atoms within the crystal. Current protocols
generate average coordinates from the Bragg peaks while the diffuse
scattering is often discarded as noise. My research focuses on
understanding the mapping between the experimentally determined
diffuse scattering and the correlated motions of atoms within the
crystal, as modeled computationally..

CV

CV 2006 ( pdf format)

Publications

D. Riccardi, P. Koenig, X. Prat-Resina, H. Yu, M. Elstner, T. Frauenheim, and Q. Cui, “ “Proton holes” in long-range proton transfer reactions in solution and enzymes: a theoretical analysis,” J. Am. Chem. Soc. (In Press).

D. Riccardi, P. Schaefer, Y. Yang, H. Yu, N. Ghosh, X. Prat-Resina, P. Konig, G. Li, D. Xu, H. Guo, M. Elstner, and Q. Cui, “Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes (feature article),” J. Phys. Chem. B, vol. 110, pp. 6458, 2006.

D. Riccardi, P. Schaefer, and Q. Cui, “pKa calculations in solution and proteins with QM/MM free energy perturbation simulations,” J. Phys. Chem. B, vol. 109, pp. 17715, 2005.

P. Schaefer, D. Riccardi, and Q. Cui, “Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules,” J. Chem. Phys., vol. 123, p. 014905, 2005.

D. Riccardi, G. Li, and Q. Cui, “Importance of van der waals interactions in QM/MM simulations,” J. Phys. Chem. B, vol. 108, p. 6467, 2004.

P. Grabowski, D. Riccardi, MA Gomez, D. Asthagiri, and LR Pratt, “Quasi-chemical theory and the standard free energy of H+(aq),” J. Phys. Chem. A, vol. 106, p. 9145, 2002.

Feedback, questions or accessibility issues.
Graduate Program  |  Postdoctorate Program  |  Short Term Research Program

File last modified: August 13, 2003
Copyright © 2003 The Board of Regents of the University of Wisconsin System.