David M. Leitner

Blue box

Contact Information


  • American Physical Society Fellow (2012)
  • Camille and Henry Dreyfus New Faculty Award (2000)
  • Assistant Project Scientist (1998-2000), University of California, San Diego
  • 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.; Buchenberg, S.; Brettel, P.; Stock, G.  Vibrational energy flow in the villin headpiece subdomain:  Master equation simulations.  J. Chem. Phys. 2015, 142, 075101/1-075101/9.
  • Agbo, J.K.; Xu, Y.; Zhang, P.; Straub, J.E.; Leitner, D.M.  Vibrational energy flow across heme-​cytochrome c and cytochrome c-​water interfaces. Theor. Chem. Acc. 2014, 133, 1-10.
  • Meister, K.; Duman, J.G.; Xu, Y.; DeVries, A.L.; Leitner, D.M.; Havenith, M.  The role of sulfates on antifreeze protein activity.  J. Phys. Chem. B 2014, 118, 7920-7924.
  • Agbo, J.K.; Gnanasekaran, R.; Leitner, D.M.  Communication Maps:  Exploring Energy Transport through Proteins and Water.  Isr. J. Chem. 2014, 54, 1065-1073.
  • Xu, Y.; Leitner, D.M.  Communication maps of vibrational energy transport through photoactive yellow protein.  J. Phys. Chem. A 2014, 118, 7280-7287.
  • Xu, Y.; Leitner, D.M.  Vibrational Energy Flow through the Green Fluorescent Protein-​Water Interface:  Communication Maps and Thermal Boundary Conductance.  J. Phys. Chem. B 2014, 118, 7818-7826.
  • Leitner, D.M.  Thermal Boundary Conductance and Thermal Rectification in Molecules.  J. Phys. Chem. B 2013, 117, 12820-12828.
  • Xu, Y.; Gnanasekaran, R.; Leitner, D.M.  The dielectric response to photoexcitation of GFP:  A molecular dynamics study.  Chem. Phys. Lett. 2013, 564, 78-82.
  • Meister, K.; Ebbinghaus, S.; Xu, Y.; Duman, J.G.; Devries, A.; Gruebele, M.; Leitner, D.M.; Havenith, M.  Long-​range protein-​water dynamics in hyperactive insect antifreeze proteins.  Proc. Nat. Acad. Sci. U.S.A. 2013, 110, 1617-1622.
  • Leitner, D.M.; Gruebele, M.; Havenith-Newen, M.  THz technology and THz spectroscopy:  modeling and experiments to study solvation dynamics of biomolecules.  In Methods in Physical Chemistry; Schaefer, R., Schmidt, P.C., Eds.; vol. 2, 2012, pp. 687-710.
  • Xu, Y.; Gnanasekaran, R.; Leitner, D.M.  Analysis of water and hydrogen bond dynamics at the surface of an antifreeze protein.  J. At. Molec. Opt. Phys. 2012, 125071, 6 pp.
  • 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; Keshavamurthy, S., Schlagheck, P., 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.  Annu. 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:  Condens. Matter Mater. Phys. 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. Chem. Phys. 2005, 130B, 205-256.