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
Klaus Schulten
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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
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