David M. Leitner

Associate Professor

Theoretical and Biophysical Chemistry; Chemical Physics

B.S. (1985), Cornell University; Ph.D. (1989), The University of Chicago (R.S. Berry); Postdoctoral (1990), Brown University (J.D. Doll); NSF Postdoctoral Fellow (1991-1993); Alexander von Humboldt Fellow (1993, 1994), Universität Heidelberg (L.S. Cederbaum); Research Associate (1994-1998), University of Illinois at Urbana-Champaign (P.G. Wolynes); Assistant Project Scientist (1998-2000), University of California, San Diego; Camille and Henry Dreyfus New Faculty Award (2000).

E-mail: dml [at] unr.edu
Phone: 775-784-1968
FAX: 775-784-6804
Office: CB 317C

David M. Leitner

You are here: Home » Faculty » David M. Leitner

Research Interests

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

“Energy flow in proteins,” Leitner, D.M. Ann. Rev. Phys. Chem. 2008, 59, in press.

“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.

“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.

“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.

“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.

“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.

“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.

“Heat transport in molecules and reaction kinetics: The role of quantum energy flow and localization,” Leitner, D.M. Adv. in Chem. Phys. 2005, 130B, 205-256.

“Chromophore vibrations during isomerization of photoactive yellow protein: Analysis of normal modes and energy transfer,” Yu, X.; Leitner, D.M. Chem. Phys. Lett. 2004, 391, 181-186.

“Vibrational energy transfer and heat conduction in a protein,” Yu, X.; Leitner, D.M. J. Phys. Chem. B 2003, 107, 1698.

“Anomalous diffusion of vibrational energy in proteins,” Yu, X.; Leitner, D.M. J. Chem. Phys. 2003, 119, 12673-12679.

“Thermodynamics of protein hydration computed by molecular dynamics and normal modes,” Yu, X.; Park, J.; Leitner, D.M. J. Phys. Chem. B 2003, 107, 12820.

“Quantum energy flow and trans-stilbene photoisomerization: An example of a non-RRKM reaction,” Leitner, D.M.; Levine, B.; Quenneville, J.; Martinez, T.J.; Wolynes, P.G. J. Phys. Chem. A 2003, 107, 10706-10716.

“Temperature dependence of the pure vibrational dephasing rate in, a heteropolymer,” Leitner, D.M. Chem. Phys. Lett. 2002, 359, 434.

"Anharmonic decay of vibrational states in helical peptides, coils, and one-dimensional glasses,” Leitner, D.M. J. Phys. Chem. A 2002, 106, 10870-10876.

“Vibrational energy transfer in helices,” Leitner, D.M. Phys. Rev. Lett. 2001, 87, 188102.

“Vibrational energy transfer and heat conduction in a one-dimensional glass,” Leitner, D.M. Phys. Rev B 2001, 64, 94201.

“Regulation of protein mobility in cell membranes: A dynamic corral model,” Leitner, D.M.; Brown, F.L.H.; Wilson, K.R. Biophys. J. 2000, 78, 125.

“Heat flow through an insulating nanocrystal,” Leitner, D.M.; Wolynes, P.G. Phys. Rev. E 2000, 61, 2902.

“Influence of quantum energy flow and localization on molecular isomerization in gas and condensed phases,” Leitner, D.M. Int. J. Quantum Chem 1999, 75, 523.

“Thermal conduction through a molecule,” Buldum, A.; Leitner, D.M.; Ciraci, S. Europhys. Lett. 1999, 47, 208.