Klaus Schulten
Klaus Schulten received his Ph.D. from Harvard University in 1974. He is Swanlund Professor of Physics and is also affiliated with the Department of Chemistry as well as with the Center for Biophysics and Computational Biology. Professor Schulten is a full-time faculty member in the Beckman Institute and directs the Theoretical and Computational Biophysics Group. His professional interests are theoretical physics and theoretical biology. His current research focuses on the structure and function of supramolecular systems in the living cell, and on the development of non-equilibrium statistical mechanical descriptions and efficient computing tools for structural biology. Honors and awards: Award in Computational Biology 2008; Humboldt Award of the German Humboldt Foundation (2004); University of Illinois Scholar (1996); Fellow of the American Physical Society (1993); Nernst Prize of the Physical Chemistry Society of Germany (1981). |
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Research in Brief
Klaus Schulten's group at the Beckman Institute of the University of Illinois utilizes advances in physical theory and computing to model organisms across many levels of organization, from molecules to cells to networks. The research has been driven by problems in biomedicine, such as understanding neural development and processing [ 159, 167, 191], solving the mechanisms of bioenergetic proteins like bacteriorhodopsin [302] or light harvesting complexes [316], the recognition and regulation of DNA by proteins [243, 253, 290, 314], unraveling the molecular basis of the bodys lipid metabolism [249] and of the mechanical properties of cells [265, 286, 307, 319], and most recently determining transport through aquaporins [318 ,328, 329].
In his academic career as a theoretical physicist Schulten focused almost exclusively on research in biophysics. He incorporated a high methodological level in his work. Among the methods developed by Schulten are the theory of first passage times [28] and its generalization [51], Brownian dynamics [23, 36], topology representing neural networks [178], and the application of classical and quantum mechanical non-equilibrium statistical mechanics to biomolecular systems as in velocity echoes [200] in MRI microscopy [147], in biological electron transfer [166, 214], and in protein optical spectra [315, 320].
Schulten applied advanced quantum chemistry methods to molecular biology as reflected in his much-cited work on polyene and retinal excited states [1, 79, 301, 321]. In molecular modeling, Schulten introduced multiple time scale integration [141] and, together with J. Board of Duke University introduced the multipole algorithm for electrostatics as well as the particle-mesh Ewald scheme [292]. Schulten's advances were based on systematic developments in computational biology that include hardware and software engineering. For example, he combined cameras, computer vision hardware and a parallel computer with a softarm robot to study visuo-motor control through neural networks [183, 235]. He also built and programmed a 60 processor parallel computer for molecular dynamics simulations, which in 1993 provided the first faithful simulation of a lipid bilayer-water system [179] consisting of 27,000 atoms. Today, Schulten's parallel molecular dynamics program NAMD is the unrivaled leader for large scale (100,000 atoms) simulations of, e.g., membrane channels [318], utilizing 10-1000 processor machines [276]. Schulten also develops and distributes the molecular graphics program VMD with over 16,000 registered users [222] which has been combined with NAMD to steer molecular modeling interactively [304].
Most research in the Schulten group involves collaborations with experimental laboratories. In fact, Schulten has initiated significant experimental research, e.g., detecting biological transport through photobleaching [32], spin chemistry methods and chemical magnetic field effects [8], MRI microscopy [129], and protein structure analysis [225]. During the past ten years, Schulten has completed many different modeling projects that directly complemented experiments by collaborators and were published jointly. Recently, these included the map formation in the visual cortex [167], MRI microscopy [172], the morphogenesis of the lateral geniculate nucleus [190], analysis of an artificial membrane [198], solution of the structure of a protein by crystallography and modeling [225], a high density lipoprotein [249], a novel DNA-protein complex [253], hydration around a novel water mimicking DNA analogue [282] rotation of the iron-sulfur protein domain in the bc1 complex [283], low force stretching in the muscle protein titin [286], hydrostatic pressure effects on protein-DNA recognition [314], and water conduction in aquaporins [329].
A detailed description of Professor Schulten's research can be found here.
The research is supported by NIH, NSF and the Roy J.Carver Charitable Trust.
Representative Publications
| 406. Molecular dynamics simulations of the complete satellite tobacco mosaic virus. Peter L. Freddolino, Anton S. Arkhipov, Steven B. Larson, Alexander McPherson, and Klaus Schulten. Structure, 14:437-449, 2006. |
| 400. Scalable molecular dynamics with NAMD. James C. Phillips, Rosemary Braun, Wei Wang, James Gumbart, Emad Tajkhorshid, Elizabeth Villa, Christophe Chipot, Robert D. Skeel, Laxmikant Kale, and Klaus Schulten. Journal of Computational Chemistry, 26:1781-1802, 2005. |
| 398. Orientation discrimination of single stranded DNA inside the a-hemolysin membrane channel. Jerome Mathé, Aleksei Aksimentiev, David R. Nelson, Klaus Schulten, and Amit Meller. Proceedings of the National Academy of Sciences, USA, 102:12377-12382, 2005. |
| 389. In search of the hair-cell gating spring: Elastic properties of ankyrin and cadherin repeats. Marcos Sotomayor, David P. Corey, and Klaus Schulten. Structure, 13:669-682, 2005. |
| 388. Structural dynamics of the Lac repressor-DNA complex revealed by a multiscale simulation. Elizabeth Villa, Alexander Balaeff, and Klaus Schulten. Proceedings of the National Academy of Sciences, USA, 102:6783-6788, 2005. |
| 387. Imaging alpha-hemolysin with molecular dynamics: Ionic conductance, osmotic permeability and the electrostatic potential map. Aleksij Aksimentiev and Klaus Schulten. Biophysical Journal, 88:3745-3761, 2005. |
| 378. Collective diffusion model for water permeation through microscopic channels. Fangqiang Zhu, Emad Tajkhorshid, and Klaus Schulten. Physical Review Letters, 93:224501, 2004. (4 pages). |
| 377. Finite-size effect and wall polarization in a carbon nanotube channel. Deyu Lu, Yan Li, Slava V. Rotkin, Umberto Ravaioli, and Klaus Schulten. Nano Letters, 4:2383-2387, 2004. |
| 376. Fluctuation-driven molecular transport through an asymmetric membrane channel. Ioan Kosztin and Klaus Schulten. Physical Review Letters, 93:238102, 2004. (4 pages). |
| 371. Microscopic kinetics of DNA translocation through synthetic nanopores. Aleksij Aksimentiev, Jiunn Benjamin Heng, Gregory Timp, and Klaus Schulten. Biophysical Journal, 87:2086-2097, 2004. |
| 362. Multi-scale method for simulating protein-DNA complexes. Elizabeth Villa, Alexander Balaeff, L. Mahadevan, and Klaus Schulten. Multiscale Modeling and Simulation, 2:527-553, 2004. |
| 347. Structure and functional significance of mechanically unfolded fibronectin type III1 intermediates. Mu Gao, David Craig, Olivier Lequin, Iain D. Campbell, Viola Vogel, and Klaus Schulten. Proceedings of the National Academy of Sciences, USA, 100:14784-14789, 2003. |
| 341. Molecular dynamics simulation of bacteriorhodopsin's photoisomerization using ab initio forces for the excited chromophore. Shigehiko Hayashi, Emad Tajkhorshid, and Klaus Schulten. Biophysical Journal, 85:1440-1449, 2003. |
| 337. Mechanisms of selectivity in channels and enzymes studied with interactive molecular dynamics. Paul Grayson, Emad Tajkhorshid, and Klaus Schulten. Biophysical Journal, 85:36-48, 2003. |
| 329. Control of the selectivity of the aquaporin water channel family by global orientational tuning. Emad Tajkhorshid, Peter Nollert, Morten Ø. Jensen, Larry J. W. Miercke, Joseph O'Connell, Robert M. Stroud, and Klaus Schulten. Science, 296:525-530, 2002. |
| 320. Excitons in a photosynthetic light-harvesting system: A combined molecular dynamics, quantum chemistry and polaron model study. Ana Damjanovic, Ioan Kosztin, Ulrich Kleinekathoefer, and Klaus Schulten. Physical Review E, 65:031919, 2002. (24 pages). |
| 317. Photosynthetic apparatus of purple bacteria. Xiche Hu, Thorsten Ritz, Ana Damjanovic, Felix Autenrieth, and Klaus Schulten. Quarterly Reviews of Biophysics, 35:1-62, 2002. |
| 290. Elastic rod model of a DNA loop in the lac operon. Alexander Balaeff, L. Mahadevan, and Klaus Schulten. Physical Review Letters, 83:4900-4903, 1999. |
| 287. A model for photoreceptor-based magnetoreception in birds. Thorsten Ritz, Salih Adem, and Klaus Schulten. Biophysical Journal, 78:707-718, 2000. |
| 265. Unfolding of titin immunoglobulin domains by steered molecular dynamics simulation. Hui Lu, Barry Isralewitz, André Krammer, Viola Vogel, and Klaus Schulten. Biophysical Journal, 75:662-671, 1998. |
| 179. Molecular dynamics simulation of a bilayer of 200 lipids in the gel and in the liquid crystal-phases. Helmut Heller, Michael Schaefer, and Klaus Schulten. Journal of Physical Chemistry, 97:8343-8360, 1993. |
| 178. Topology representing networks. Thomas Martinetz and Klaus Schulten. Neural Networks, 7:507-522, 1994. |
| 167. Statistical-mechanical analysis of self-organization and pattern formation during the development of visual maps. Klaus Obermayer, Gary G. Blasdel, and Klaus Schulten. Physical Review A, 45:7568-7589, 1992. |
| 166. Coupling of protein motion to electron transfer in a photosynthetic reaction center: Investigating the low temperature behaviour in the framework of the spin-boson model. Dong Xu and Klaus Schulten. Chemical Physics, 182:91-117, 1994. |
| 159. Textbook: Neural Computation and Self-Organizing Maps: An Introduction. Helge Ritter, Thomas Martinetz, and Klaus Schulten. Addison-Wesley, New York, revised English edition, 1992. |
| 147. Edge enhancement by diffusion in microscopic magnetic resonance imaging. Benno Pütz, Daniel Barsky, and Klaus Schulten. Journal of Magnetic Resonance, 97:27-53, 1992. |
| 97. Associative memory with high information content. Joachim Buhmann, Robert Divko, and Klaus Schulten. Physical Review A, 39:2689-2692, 1989. |
| 94. A static ensemble approximation for stochastically modulated quantum systems. Robert Bittl and Klaus Schulten. Journal of Chemical Physics, 90:1794-1803, 1989. |
| 79. Electronic excitations in finite and infinite polyenes. Paul Tavan and Klaus Schulten. Physical Review B, 36:4337-4358, 1987. |
| 53. Noise induced limit cycles of the Bonhoeffer-van der Pol model of neural pulses. Herbert Treutlein and Klaus Schulten. Berichte der Bunsengesellschaft - Physical Chemistry Chemical Physics, 89:710-718, 1985. |
| 34. Magnetic field effects in chemistry and biology. Klaus Schulten. In J. Treusch, editor, Festkörperprobleme, volume 22, pp. 61-83. Vieweg, Braunschweig, 1982. |