Chemistry and Chemical Physics Graduate Programs brochure

DAVID M. LEITNER
Associate Professor
Theoretical and Biophysical Chemistry; Chemical Physics
E-mail: dml@unr.edu
B.S. (1985), Cornell University; Ph.D. (1989), The
University of Chicago (R.S. Berry); Postdoctoral (1990),
25 - Faculty
Brown University (J.D. Doll); NSF Postdoctoral Fellow
(1991-1993); Alexander von Humboldt Fellow (1993-
94), Universität Heidelberg (L.S. Cederbaum); Research
Associate (1994-98), University of Illinois at Urbana-
Champaign (P.G. Wolynes); Assistant Project Scientist
(1998-2000), UC San Diego.
How energy flows within a molecule mediates the rate at which it reacts
both in gas and condensed phases. We are developing theories describing
quantum mechanical energy flow in molecules, and applying them to
predict rates of conformational change, such as the prototypical chair-boat
isomerization of cyclohexane, as well as photoisomerization of stilbene, a reaction
that in many ways serves as a prototype for the initial event in vision.
We are also exploring how energy flows in rather large molecules, on the
mesoscopic scale, such as proteins or crystalline nanostructures. An understanding
of how these objects conduct heat is valuable for emerging nanotechnologies, in
addition to describing the role of heat flow during chemical reactions in mesoscopic environments.
Rate theories developed for chemical reactions can also be usefully applied to describe the
mobility of proteins in
cells. We are examining
models for transport
of proteins in the
membranes of cells,
such as receptors or
channels, that account
for dynamical barriers
to transport. In the
red blood cell, for
example, fluctuations
in the structure of the
membrane skeleton, largely responsible for the red blood cell’s remarkable elasticity, strongly
influences the mobility of proteins spanning the red blood cell membrane.
Selected Publications
1. “Energy flow in proteins,” Leitner, D.M. Ann. Rev. Phys. Chem. 2008, 59, in press.
2. “Quantum energy flow and the kinetics of water shuttling between hydrogen bonding
sites on trans-formanilide,” Agbo, J.K.; Leitner, D.M.; Myshakin, E.M.; Jordan, K.D. J. Chem. Phys.
2007, 127, art. 064315, pp. 1-10.
3. “Biomolecule large amplitude motion and solvation dynamics: Modeling and probes
from THz to X-rays,” Leitner, D.M.; Havenith, M.; Gruebele, M. Int. Rev. Phys. Chem. 2006, 25,
553-582.
4. “Thermal conductivity computed for vitreous silica and methyl-doped silica above the
plateau,” Yu, X.; Leitner, D.M. Phys. Rev. B 2006, 74, art. 184305, pp. 1-11.
5. “Influence of vibrational energy flow on isomerization of flexible molecules: Incorporating
non-RRKM kinetics in the simulation of dipeptide isomerization,” Agbo, J.K.; Leitner, D.M.;
Evans, D.A.; Wales, D.J. J. Chem. Phys. 2005, 123, 1-8.
6. “Thermal transport coefficients for liquid and glassy water computed from a harmonic
aqueous glass,” Yu, X.; Leitner, D.M. J. Chem. Phys. 2005, 123, art. no. 104503, pp. 1-10.
7. “Heat flow in proteins: Computation of thermal transport coefficients,” Yu, X.; Leitner, D.M. J.
Chem. Phys. 2005, 122, art. no. 054902, pp. 1-11.