Fri . 19 Apr 2019

Klaus Schulten

klaus schulten, klaus schulten university of illinois
Klaus Schulten January 12, 1947 – October 31, 2016 was a German-American computational biophysicist and the Swanlund Professor of Physics at the University of Illinois at Urbana-Champaign Schulten used supercomputing techniques to apply theoretical physics to the fields of biomedicine and bioengineering and dynamically model living systems His mathematical, theoretical, and technological innovations led to key discoveries about the motion of biological cells, sensory processes in vision, animal navigation, light energy harvesting in photosynthesis, and learning in neural networks

Schulten identified the goal of the life sciences as being to characterize biological systems from the atomic to the cellular level He used petascale computers, and planned to use exa-scale computers, to model atomic-scale bio-chemical processes His work made possible the dynamic simulation of the activities of thousands of proteins working together at the macromolecular level His research group developed and distributed software for computational structural biology, which Schulten used to make a number of significant discoveries The molecular dynamics package NAMD and the visualization software VMD are estimated to be used by at least 300,000 researchers worldwide Schulten died in 2016 following an illness


  • 1 Education
  • 2 Career and Research
    • 21 Max Planck Institute for Biophysical Chemistry
    • 22 Technical University of Munich
    • 23 University of Illinois at Urbana-Champaign
  • 3 Awards and memberships
  • 4 References


Schulten received a Diplom degree from the University of Münster in 1969 and a PhD in chemical physics from Harvard University in 1974, advised by Martin Karplus At Harvard Schulten studied vision, and the ways in which biomolecules respond to photoexcitation He was particularly interested in studying retinal, a polyene and a chromophore of visual pigment Schulten was able to provide a theoretical explanation for experimental observations of an "optically forbidden" state which did not match predicted patterns of electronic excitation in polyenes Schulten classified electrons into covalent and non-covalent states, and determined that electrons that acted in a coordinated covalent manner used less energy than those which were independent non-covalent

Career and Research

Max Planck Institute for Biophysical Chemistry

After graduating, Schulten joined the Max Planck Institute for Biophysical Chemistry in Göttingen, where he remained till 1980 At the institute, he worked with Albert Weller on electron transfer reactions One of his first projects was to explain a chemical reaction product called a "fast triplet", an excited molecule with a pair of electrons with parallel spins What Schulten discovered was that a magnetic field could provably influence a chemical reaction, a physical effect that had not previously been demonstrated It was possible to show the effect by causing the reaction to occur with and without a magnetic field Schulten was particularly interested in implications of the magnetic field effect for biological systems such as electron transfer in photosynthesis

Schulten also began to explore the possibility that fast triplets could explain compass sensors in biological species such as migrating birds That the European robin used some form of magnetoreception was demonstrated by Wolfgang Wiltschko and Fritz Merkel in 1965, and further studied by Wolfgang and Roswitha Wiltschko Schulten proposed that quantum entanglement of a radical-pair system could underlie a biochemical compass Schulten and others have since extended this early work, developing a model of the possible excitation of cryptochrome proteins in photoreceptors within the retina of the eye

Technical University of Munich

In 1980, Schulten became a professor of theoretical physics at the Technical University of Munich In 1988, Hartmut Michel, Johann Deisenhofer, and Robert Huber won the Nobel Prize in chemistry for determining the three-dimensional structure of the photosynthetic reaction center Their elucidation of the reaction center's structure made it feasible for Klaus Schulten to develop simulations models of photosynthesis Schulten later worked with Michel and Deisenhofer on models of LH2 in photosynthesis

Schulten recognized that a successful attack on modeling the photosynthetic reaction center would require parallel computing power He used his research grants to support Munich students Helmut Grubmüller and Helmut Heller in building a custom parallel computer optimized for molecular dynamics simulations They developed a parallel computer, the T60, containing ten circuit boards with six Transputers each, for a total of 60 nodes The T60 was small enough that Schulten was able to carry it through customs in a backpack, when he moved to the United States to join the University of Illinois at Urbana-Champaign The T60's parallel computing software, which the students named EGO, was written in OCCAM II

University of Illinois at Urbana-Champaign

In 1988 Schulten moved to the University of Illinois at Urbana-Champaign UIUC, where he founded the Theoretical and Computational Biophysics Group at the Beckman Institute for Advanced Science and Technology in 1989

The early development of NAMD at UIUC built on the work of Schulten's students in Munich to build a custom parallel computer optimized for molecular dynamics simulations The first simulation on the T60 modeled 27,000 atoms of membrane structure, and took twenty months to run The simulation results agreed with experimental results, and were eventually published in the Journal of Physical Chemistry

Work on the T60 and the Connection Machine convinced Schulten that more computing power and expertise were needed Schulten partnered with computer scientists Robert Skeel, and Laxmikant V Kale "Sanjay" Kale on a five-year grant from the NIH, and their students began writing molecular dynamics code in a new language, C++ Since then, Schulten's research group has become well known for the development of software for computational structural biology, including the molecular dynamics package NAMD and the visualization software VMD The packages are freely usable for non-commercial research, and are used by approximately 300,000 researchers world-wide

“If we want to understand health and disease, we need to understand life at the molecular level and to know how all the molecular components work together like clockwork"

Over time, Schulten targeted biological structures of increasing size and complexity, with larger and larger computers By 2007 he was exploring molecular modeling using graphical processing units GPUs Validation of models against experimental results is an integral part of development, for example, using molecular dynamics in combination with cryo-electron microscopy and X-ray crystallography to study the structures of large macromolecular complexes

2006 marked the publication of Schulten's model of the LH2 structure of the photosynthetic reaction centre protein family of Rhodospirillum molischianum Drawing upon Richard J Cogdell's structure of nine-folded LH-2 from Rhodopseudomonas acidophila, Schulten worked with Michel to develop an eight-folded crystal structure model of LH2 in R molischianum In addition to its spectroscopic properties, they examined its energy transfer reactions in photosynthetic light-harvesting

Also in 2006, Schulten's group modeled the satellite tobacco mosaic virus, emulating femtosecond interactions of approximately one million atoms in the virus and a surrounding drop of salt water for 50 billionths of a second It was the first time that such a complete model had been generated, requiring the resources of the National Center for Supercomputing Applications at Urbana The simulation provided new insights about activities of the virus One discovery was that the virus, which looks symmetrical in still images, actually pulses in and out asymmetrically Another was that the virus coat, the protein capsid, is dependent upon the genetic material in the RNA core of the particle and will collapse without it This suggests that the genetic material must already be present before the virus can build its coat when reproducing Such research points to possible interventions that may help to control the virus, and also offers the possibility of exploring possible interventions in silico to predict effectiveness

A 2009 review describes work in modeling and verifying simulations of proteins such as titin, fibrinogen, ankyrin, and cadherin using the group's "computational microscope"

In 2010, Schulten's group at Illinois and researchers at the University of Utah published research examining the development of drug resistance to Tamiflu in H1N1pdm swine influenza and H5N1 avian influenza virus Their simulations suggested that drug resistance may arise from disruption of the binding process due to electrostatic attraction in charged neuraminidase pathways, in addition to disruption of Tamiflu's pentyl sidegroup

In 2013 Schulten's group published a simulated structure of the human immunodeficiency virus capsid containing 64 million atoms, among the largest simulations reported, produced using the supercomputer Blue Waters

As of 2015, the largest reported simulations involved a hundred million atoms Schulten's team modeled the structure and function of a Purple bacteria’s chromatophore, one of the simplest living examples of photosynthesis Modeling the processes involved in converting sunlight into chemical energy meant representing 100 million atoms, 16,000 lipids, and 101 proteins, the contents of a tiny sphere-shaped organelle occupying just one percent of the cell’s total volume The team used the Titan supercomputer at the Oak Ridge National Laboratory in Tennessee At his death Schulten was already planning simulations for the exa-scale Summit computer, expected to be built by 2018

Awards and memberships

Schulten is a Fellow of the Biophysical Society 2012 and of the American Physical Society 1992 He received the Sidney Fernbach Award with Laxmikant V Kale from the IEEE Computer Society in 2012 He received the Biophysical Society Distinguished Service Award for 2013, for "laying the groundwork for the realistic molecular dynamic simulations of biological macromolecules on time scales that match the physiological realm, and for making the methods and software openly available" He was the Biophysical Society National Lecturer in 2015, the highest form of recognition given by the society


  1. ^ "Klaus Schulten obituary" The News-Gazette November 4, 2016 Retrieved November 4, 2016 
  2. ^ Mossman, K 30 July 2008 "Profile of Axel Brunger" Proceedings of the National Academy of Sciences 105 31: 10643–10645 doi:101073/pnas0806286105 PMC 2504785  PMID 18667701 
  3. ^ a b c "Klaus Schulten" Theoretical and Computational Biophysics Group University of Illinois at Urbana-Champaign Retrieved 16 March 2015 
  4. ^ a b c "Klaus Schulten Talks about the Evolution of Computational Biophysics" Scientific Computing March 14, 2014 Retrieved 4 January 2016 
  5. ^ a b "Laxmikant V Kale & Klaus Schulten" IEEE Computer Society Retrieved 9 January 2016 
  6. ^ McGaughey, Steve; Reilly, Maeve 31 October 2016 "Leader in the Field of Biophysics and Computational Modeling Has Died" Beckman Institute News Retrieved 1 November 2016 
  7. ^ a b c d Dougherty, Elizabeth October 23, 2015 "Computing Cellular Clockworks: Klaus Schulten" SBGrid Consortium President and Fellows of Harvard College 
  8. ^ Schulten, Klaus; Ohmine, I; Karplus, Martin 1976 "Correlation effects in the spectra of polyenes" PDF J Chem Phys 64: 4422–4441 doi:101063/1432121 Retrieved 8 January 2016 
  9. ^ a b Pollack, Lisa "Unraveling Photosynthesis Step by Step: Four Decades of Research in Theoretical and Computational Biophysics" Theoretical and Computational Biophysics Group University of Illinois at Urbana-Champaign Retrieved 8 January 2016 
  10. ^ Schulten, Klaus; Staerk, H; Weller, Albert; Werner, Hans-Joachim; Nickel, B 1976 "Magnetic field dependence of the geminate recombination of radical ion pairs in polar solvents" Zeitschrift für Physikalische Chemie NF101: 371–390 
  11. ^ Werner, Hans-Joachim; Schulten, Klaus; Weller, Albert 1978 "Electron transfer and spin exchange contributing to the magnetic field dependence of the primary photochemical reaction of bacterial photosynthesis" PDF Biochimica et Biophysica Acta 502: 255–268 doi:101016/0005-27287890047-6 Retrieved 8 January 2016 
  12. ^ Wiltschko W, Wiltschko R 7 April 1972 "Science 1972 Magnetic compass of European robins" Science 176 4030: 62–4 doi:101126/science176403062 PMID 17784420 
  13. ^ a b McFadden, Johnjoe; Al-Khalili, Jim 2015 Life on the Edge: The Coming of Age of Quantum Biology Crown pp 171–179 ISBN 9780307986818 Retrieved 11 January 2016 
  14. ^ Schulten, Klaus; Swenberg, Charles E; Weller, Albert 1978 "A biomagnetic sensory mechanism based on magnetic field modulated coherent electron spin motion" Zeitschrift für Physikalische Chemie NF111: 1–5 Retrieved 11 January 2016 
  15. ^ "Cryptochrome and Magnetic Sensing" Theoretical and Computational Biophysics Group University of Illinois at Urbana-Champaign Retrieved 11 January 2016 
  16. ^ Solov'yov, Ilia A; Hore, P J; Ritz, Thorsten; Schulten, Klaus 2013 "10 A chemical compass for bird navigation" In Mohseni, Masoud; Omar, Yasser; Engel, Gregory S; Plenio, Martin B Quantum Effects in Biology Cambridge University Press pp 218–236 ISBN 978-1107010802 Retrieved 11 January 2016 
  17. ^ Keim, Brandon June 23, 2009 "Reverse-Engineering the Quantum Compass of Birds" Wired Retrieved 11 January 2016 
  18. ^ a b Govindjee, J Thomas Beatty; Gest, H; Allen, JF 2005 Discoveries in Photosynthesis Netherlands: Springer p 417 ISBN 978-1-4020-3323-0 Retrieved 8 January 2016 
  19. ^ a b c Pollack, Lisa 2012 "Chapter 2: Fashioning NAMD, a History of Risk and Reward: Klaus Schulten Reminisces" In Schlick, Tamar Innovations in biomolecular modeling and simulations Cambridge: Royal Soc Of Chemistry pp 8–22 ISBN 1-84973-410-0 
  20. ^ "Overview - TCB Group" Theoretical and Computational Biophysics Group University of Illinois at Urbana-Champaign Retrieved 6 January 2016 
  21. ^ a b Heller, Helmut; Schaefer, Michael; Schulten, Klaus August 1993 "Molecular dynamics simulation of a bilayer of 200 lipids in the gel and in the liquid crystal phase" The Journal of Physical Chemistry 97 31: 8343–8360 doi:101021/j100133a034 Retrieved 8 January 2016 
  22. ^ Kale, Laxmikant V; Bhatele, Abhinav 2013 Parallel science and engineering applications : the Charm++ approach Boca Raton: CRC Press p 62 ISBN 9781466504127 Retrieved 9 January 2016 
  23. ^ Pollack, Lisa "VMD: Twenty Years of History and Innovation" Theoretical and Computational Biophysics Group University of Illinois at Urbana-Champaign Retrieved 13 January 2016 
  24. ^ Stone, JE; Phillips, JC; Freddolino, PL; Hardy, DJ; Trabuco, LG; Schulten, K December 2007 "Accelerating molecular modeling applications with graphics processors" Journal of computational chemistry 28 16: 2618–40 doi:101002/jcc20829 PMID 17894371 
  25. ^ Trabuco, Leonardo G; Villa, Elizabeth; Schreiner, Eduard; Harrison, Christopher B; Schulten, Klaus October 2009 "Molecular dynamics flexible fitting: A practical guide to combine cryo-electron microscopy and X-ray crystallography" Methods 49 2: 174–180 doi:101016/jymeth200904005 PMC 2753685  PMID 19398010 
  26. ^ Koepke, Juergen; Hu, Xiche; Muenke, Cornelia; Schulten, Klaus; Michel, Hartmut May 1996 "The crystal structure of the light-harvesting complex II B800–850 from Rhodospirillum molischianum" Structure 4 5: 581–597 doi:101016/S0969-21269600063-9 PMID 8736556 Retrieved 11 January 2016 
  27. ^ Pearson, Helen 14 March 2006 "Supercomputer builds a virus: Vast simulation captures molecules in motion" Nature doi:101038/news060313-4 Retrieved 8 January 2016 
  28. ^ Freddolino, PL; Arkhipov, AS; Larson, SB; McPherson, A; Schulten, K March 2006 "Molecular dynamics simulations of the complete satellite tobacco mosaic virus" Structure 14 3: 437–49 doi:101016/jstr200511014 PMID 16531228 
  29. ^ Bader, David A, ed 2008 Petascale computing : algorithms and applications Boca Raton: Chapman & Hall/CRC pp 214–215 ISBN 978-1-58488-909-0 Retrieved 8 January 2016 
  30. ^ Falkenburg, Brigitte; Morrison, Margaret, eds 2015 Why More Is Different Philosophical Issues in Condensed Matter Physics and Complex Systems Berlin Heidelberg: Springer-Verlag ISBN 978-3-662-43911-1 Retrieved 8 January 2016 
  31. ^ Lee, Eric H; Hsin, Jen; Sotomayor, Marcos; Comellas, Gemma; Schulten, Klaus October 2009 "Discovery Through the Computational Microscope" Structure 17 10: 1295–1306 doi:101016/jstr200909001 PMC 2927212  PMID 19836330 
  32. ^ Le, Ly; Lee, Eric H; Hardy, David J; Truong, Thanh N; Schulten, Klaus; Amaro, Rommie E 23 September 2010 "Molecular Dynamics Simulations Suggest that Electrostatic Funnel Directs Binding of Tamiflu to Influenza N1 Neuraminidases" PLoS Computational Biology 6 9: e1000939 doi:101371/journalpcbi1000939 PMC 2944783  PMID 20885781 Retrieved 11 January 2016 
  33. ^ Zhao, G; Perilla, JR; Yufenyuy, EL; Meng, X; Chen, B; Ning, J; Ahn, J; Gronenborn, AM; Schulten, K; Aiken, C; Zhang, P 30 May 2013 "Mature HIV-1 capsid structure by cryo-electron microscopy and all-atom molecular dynamics" Nature 497 7451: 643–6 doi:101038/nature12162 PMC 3729984  PMID 23719463 Lay summary 
  34. ^ Davies, Kevin October 29, 2012 "The Tennessee Titan: Oak Ridge, Cray, NVIDIA Create New Open Science Supercomputer" Bio-IT World Retrieved 11 January 2016 
  35. ^ "Fellow of the Biophysical Society Award" Biophysical Society Retrieved 9 January 2016 
  36. ^ "APS Fellowship" APS Physics Division of Biological Physics Retrieved 9 January 2016 
  37. ^ "Schulten Honored with Distinguished Service Award" Beckman Institute December 3, 2012 Retrieved 9 January 2016 
  38. ^ "Klaus Schulten 2015 BPS National Lecturer" Center for the Physics of Living Cells Retrieved 9 January 2016 

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