Martin Gruebele

Research

The Gruebele Group is engaged in experiments and computational modeling to study a broad range of fundamental problems in chemical and biological physics. A common theme in these experiments is the implementation of state-of-the-art laser techniques to interrogate and manipulate complex molecular systems, coupled with quantum or classical simulations. The results of these efforts are contributing to a deeper understanding of the way that proteins fold into functional 3-dimensional molecules, the details of how chemical bonds are broken by vibrational motion and how this can be controlled, and the switching of energy flow in large molecular structures on surfaces.

Publications

S. J. Kim, B. Born, M. Havenith, and M. Gruebele, "Real-time detection of protein-water dynamics upon protein folding by Terahertz absorption spectroscopy," Angewandte Chemie International Edition, 47 (34), 6486-6489 (2008)

F. Liu and M. Gruebele, "Downhill dynamics and the molecular phase in protein folding," Chemical Physics Letters, 461, 1-8 (2008)

B. Born, S. J. Kim, M. Gruebele, and M. Havenith, " The Terahertz dance of water with the proteins: The effect of protein flexibility on the dynamical hydration shell of ubiquitin," Faraday Discussion 141: Water ­ From Interfaces to the Bulk, in press (2008).

P. Freddolino, F. Liu, M. Gruebele, and K. Schluten, "Ten-microsecond MD simulation of a fast-folding WW domain," Biophys. J., 94, L75-L77 (2008)

F. Liu, D. Du, A. A. Fuller, J. E. Davoren, P. Wipf, J. W. Kelly, and M. Gruebele, "An experimental survey of the transition between two-state and downhill protein folding scenarios," Proc. Nat. Acad. Sci, USA 105, 2369-2374 (2008).

S. Ebbinghaus, S. J. Kim, M. Heyden, X. Yu, M. Gruebele, D. Leitner and M. Havenith, "Protein Sequence- and pH-Dependent Hydration Probed by Terahertz Spectroscopy," J. Am. Chem. Soc., 130, 2374-2375 (2008)

S. J. Kim, C. Dumont and M. Gruebele, "Simulation-based fitting of protein-protein interaction potentials to SAXS experiments," Biophys. J., 94, 4924-4931 (2008).

D. M. Leitner and M. Gruebele, "Restricted vibrational energy flow and active channels in unimolecular reactions," Mol. Phys., in press (2007).

S. Ebbinghaus, S. J. Kim, M. Heyden, X. Yu, U. Heugen, M. Gruebele, D. Leitner and M. Havenith, "An extended dynamical hydration shell around proteins," Proc. Nat. Acad. Sci, USA 104, 20749-20752 (2007) 

M. Gruebele, "Comment on: probe-dependent and nonexponential relaxation kinetics: unreliable signatures of downhill protein folding," Proteins: Struct., Funct., Bioinformatics, in press (2007).

M. Gruebele and P. G. Wolynes, "Quantizing Ulam’s control conjecture," Phys. Rev. Lett., 99, 060201 (2007).

D. Weidinger and M. Gruebele, "Quantum computation with energy-multiplexed molecular vibrations," Mol. Phys. 10, 1999-2008 (2007).

M. Gruebele, J. Lyding, E. Carmichael and J. Ballard, "Atomic resolution absorption spectroscopy," Materials Today 10, 48-49 (2007). [invited and refereed review]

F. Liu and M. Gruebele, "Tuning λ6-85 towards downhill folding near the unfolding transition midpoint," J. Mol. Biol. 370, 574-584 (2007)

P. D. Chowdary, T. J. Martinez and M. Gruebele, "The vibrationally adiabatic torsional potential energy surface of trans-stilbene," Chem. Phys. Lett. 440, 7-11 (2007). 

M. Jäger, H. Nguyen, M. Gruebele and J. Kelly, "The N-terminus of the hPin1 WW domain is important for protein stability but does not influence folding rate," Protein Science, 16, 1495-1501 (2007). 

E. S. Carmichael, J. B. Ballard, J. W. Lyding and M. Gruebele, "Frequency-modulated single molecule absorption spectroscopy," J. Phys. Chem. 111, 3314-3321 (2007).

P. D. Chowdary, B. Strickler, S. Lee and M. Gruebele, "The A-X SEP spectrum of jet-cooled thiophosgene," Chem. Phys. Lett. 434, 182-187 (2007) 

Awards

• Raymond and Beverly Sackler Prize in the Physical Sciences, 2008
• Member, Deutsche Akademie der Naturforscher Leopoldina
• Friedrich Wilhelm Bessel Prize, von Humboldt Society
• Coblentz Award, Coblentz Society
• Dreyfus New Faculty Award
• NSF National Young Investigator Award
• Packard Fellowship
• Cottrell Scholarship
• Fellow, Center for Advanced Study, UIUC
• A. P. Sloan Fellow
• Camille and Henry Dreyfus Fellow
• University Scholar, UIUC
• Fellow of the American Physical Society
• Associate, Center for Advanced Study
• NSF Creativity Extension Award
• Baker Symposium Lecturer

Highlights

Inside Cover Story in Angewandte Chemie International Edition (p. 6302): S. J. Kim, B. Born, M. Havenith, and M. Gruebele, "Real-time detection of protein-water dynamics upon protein folding by Terahertz absorption spectroscopy," Angewandte Chemie International Edition, 47 (34), 6486-6489 (2008).