Ph.D., University of Vienna, Austria, 1992
Research Statement
The main objective is to understand the stability, dynamics, and function of biomolecules and their complexes using computational and theoretical methods, in close collaboration with experimental groups. Major emphasis is placed on the role of water and ions in biomolecular systems, and in particular on hydrophobic and electrostatic effects. Focus areas include theory of single-molecule experiments; channel function; peptide and protein folding; complex formation and ligand binding; proton pumping and bioenergetics; reaction-rate calculations; and the development of new methods for biomolecular simulation and electrostatics.
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Selected Publications
1. Best RB, Buchete NV, Hummer G Are current molecular dynamics force fields too helical? Biophys J(95): L07-9, 2008. [Full Text/Abstract]
2. Tikhonova IG, Best RB, Engel S, Gershengorn MC, Hummer G, Costanzi S Atomistic insights into rhodopsin activation from a dynamic model. J Am Chem Soc(130): 10141-9, 2008. [Full Text/Abstract]
3. Turjanski AG, Gutkind JS, Best RB, Hummer G Binding-induced folding of a natively unstructured transcription factor. PLoS Comput Biol(4): e1000060, 2008. [Full Text/Abstract]
4. Buchete NV, Hummer G Coarse Master Equations for Peptide Folding Dynamics. J Phys Chem B: 112(19):6057-69, 2008. [Full Text/Abstract]
5. Kim YC, Hummer G Coarse-grained models for simulations of multiprotein complexes: application to ubiquitin binding. J Mol Biol(375): 1416-33, 2008. [Full Text/Abstract]
6. Canagarajah BJ, Hummer G, Prinz WA, Hurley JH Dynamics of Cholesterol Exchange in the Oxysterol Binding Protein Family. J Mol Biol: 378(3):737-48, 2008. [Full Text/Abstract]
7. Kaila VR, Verkhovsky MI, Hummer G, Wikstrom M Glutamic acid 242 is a valve in the proton pump of cytochrome c oxidase. Proc Natl Acad Sci U S A(105): 6255-9, 2008. [Full Text/Abstract]
8. Mittal J, Truskett TM, Errington JR, Hummer G Layering and position-dependent diffusive dynamics of confined fluids. Phys Rev Lett(100): 145901, 2008. [Full Text/Abstract]
9. Kofinger J, Hummer G, Dellago C Macroscopically ordered water in nanopores. Proc Natl Acad Sci U S A(105): 13218-22, 2008. [Full Text/Abstract]
10. Buchete NV, Hummer G Peptide folding kinetics from replica exchange molecular dynamics Physical Review E(77): 030902, 2008. [Full Text/Abstract]
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