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David M. Leitner


Contact Information


  • American Physical Society Fellow (2012)
  • Assistant Project Scientist (1998-2000), University of California, San Diego; Camille and Henry Dreyfus New Faculty Award (2000)
  • Research Associate (1994-1998), University of Illinois at Urbana-Champaign (P.G. Wolynes)
  • NSF Postdoctoral Fellow (1991-1993); Alexander von Humboldt Fellow (1993, 1994), Universität Heidelberg (L.S. Cederbaum)
  • Postdoctoral (1990), Brown University (J.D. Doll)
  • Ph.D. (1989), The University of Chicago (R.S. Berry)
  • B.S. (1985), Cornell University

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.
David Leitner


  • Leitner, D. M. Mode damping rates in a protein chromophore. Chem. Phys. Lett. 2012, 530, 102-106.
  • Gnanasekaran, R., Leitner, D. M. Dielectric response and vibrational energy relaxation in photoactive yellow protein: A molecular dynamics simulation study. Chem. Phys. Lett. 2011, 516, 102-105.
  • Gnanasekaran, R., Agbo, J. K., Leitner, D. M. Communication maps computed for homodimeric hemoglobin: Computational study of water-mediated energy transport in proteins. J. Chem. Phys. 2011, 135, 065103 [JCP Editor's Choice].
  • Leitner, D. M. "Dynamical tunneling from the edge of vibrational state space of large molecules," in Dynamical Tunneling, S. Keshavamurthy and P. Schlagheck, Eds. (Taylor and Francis Press, Boca Raton, 2011), pp. 211-224.
  • Gnanasekaran, R.; Xu, Y.; Leitner, D. M. Dynamics of water clusters confined in proteins: A molecular dynamics simulation study of interfacial waters in a dimeric hemoglobin. J. Phys. Chem. B 2010, 114, 16989-16996.
  • Leitner, D. M. Quantum localization and protein-assisted vibrational energy flow in cofactors. New J. Phys. 2010, 12, 085004.
  • Schmidt, D. A., Birer, O., Funkner, S., Born, B., Gnanasekaran, R., Schwaab, G. W., Leitner D. M., Havenith, M. Rattling in the cage: Ions as probes of sub-picosecond water network dynamics. J. Am. Chem. Soc. 2009, 131, 18512-18517.
  • Leitner, D. M. Frequency resolved communication maps for proteins and other nanoscale materials. J. Chem. Phys. 2009, 130, 195101.
  • Proteins: Energy, Heat and Signal Flow; Leitner, D.M., Straub, J.E., Eds.; Taylor and Francis Group, CRC Press: Boca Raton, 2009.
  • Leitner, D.M. Energy flow in proteins. Ann. Rev. Phys. Chem. 2008, 59, 233-259.
  • Agbo, J.K.; Leitner, D.M.; Myshakin, E.M.; Jordan, K.D. Quantum energy flow and the kinetics of water shuttling between hydrogen bonding sites on trans-formanilide. J. Chem. Phys. 2007, 127, 064315.
  • Leitner, D.M.; Havenith, M.; Gruebele, M. Biomolecule large amplitude motion and solvation dynamics: Modeling and probes from THz to X-rays. Int. Rev. Phys. Chem. 2006, 25, 553-582.
  • Yu, X.; Leitner, D.M. Thermal conductivity computed for vitreous silica and methyl-doped silica above the plateau. Phys. Rev. B 2006, 74, 184305.
  • Agbo, J.K.; Leitner, D.M.; Evans, D.A.; Wales, D.J. Influence of vibrational energy flow on isomerization of flexible molecules: Incorporating non-RRKM kinetics in the simulation of dipeptide isomerization. J. Chem. Phys. 2005, 123, 1-8.
  • Yu, X.; Leitner, D.M. Thermal transport coefficients for liquid and glassy water computed from a harmonic aqueous glass. J. Chem. Phys. 2005, 123, 104503:1-10.
  • Yu, X.; Leitner, D.M. Heat flow in proteins: Computation of thermal transport coefficients. J. Chem. Phys. 2005, 122, 054902:1-11.
  • Leitner, D.M. Heat transport in molecules and reaction kinetics: The role of quantum energy flow and localization. Adv. in Chem. Phys. 2005, 130B, 205-256.

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