Klaus Schulten

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Klaus Schulten (born January 12, 1947 in Recklinghausen ; † October 31, 2016 in Urbana (Illinois) ) was a German-American biophysicist .

Schulten studied at the University of Münster , graduated in 1969 with a diploma and received his doctorate in chemical physics under Martin Karplus at Harvard University in 1974 with a dissertation on electronic mechanisms in visual pigments. After that he was group leader at Albert Weller at the Max Planck Institute for Biophysical Chemistry until 1980 . There he dealt with electron transfer reactions (particularly fast triplets , excited states with two parallel electron spins) and showed that magnetic fields can influence biologically relevant reactions. He also investigated whether this could possibly underlie the navigation of birds in the earth's magnetic field . From 1980 he was professor for theoretical physics at the Technical University of Munich . There he dealt with the modeling of the photosynthetic reaction center, but soon realized that high-performance computers were necessary for this. Together with students he built such a parallel computer (a transputer with 60 nodes, called T 60) especially for simulations in molecular dynamics. From 1988 he was Professor at the University of Illinois at Urbana-Champaign and from 1989 at the Beckman Institute, where he founded the Theoretical and Computational Biophysics Group. There he developed the parallel computer software for molecular dynamics simulations NAMD and the visualization software VMD with the computer scientists Robert Skeel and Laxmikant V. Kale . The programs are scalable and written in C ++ , are freely available for non-commercial research and are widely used.

With this software he simulated part (LH2) of the photosynthetic reaction center of the bacterium Rhodospirillium and the satellite tobacco mosaic virus in 2006. In 2013 he simulated the capsid of HIV (with 64 million atoms) and in 2015 the chromatophores of a purple bacterium (around 100 million atoms) with the Titan supercomputer of the Oak Ridge National Laboratory and he planned even more extensive simulations with its successor Summit .

He also looked at neural networks with applications to building the brain.

In 2012 he received the Sidney Fernbach Award and in 2013 the Distinguished Service Award of the Biophysical Society, of which he was National Lecturer in 2015. He was a fellow of the American Physical Society . In 1981 he received the Nernst Prize and in 2004 a Humboldt Research Prize .

Fonts (selection)

  • with Thomas Martinetz , Helge Ritter: Neural Computation and Self-Organizing Maps: An Introduction, Addison-Wesley, New York, 1992.
    • German edition: Neural networks: An introduction to the neuroinformatics of self-organizing images, Addison-Wesley 1990
  • with Thomas Martinetz, Stansliv G. Berkovich: "Neural gas" for vector quantization and its application to time-series prediction, IEEE Transactions on Neural Networks, Volume 4, 1993, pp. 558-569
  • with Thomas Martinetz: Topology representing networks, Neural Networks, Volume 7, 1994, pp. 507-522
  • with Jürgen Koepke, Xiche Hu, Cornelia Muenke, Hartmut Michel: The crystal structure of the light harvesting complex II (B800-850) from Rhodospirillum molischianum, Structure, Volume 4, 1996, pp. 581-597
  • with Mark Nelson, William Humphrey, Attila Gursoy, Andrew Dalke, Laxmikant Kalé, Robert D. Skeel: NAMD - A parallel, object-oriented molecular dynamics program, International Journal of Supercomputer Applications and High Performance Computing, Volume 10, 1996, p. 251-268
  • with William Humphrey, Andrew Dalke: VMD - Visual Molecular Dynamics, Journal of Molecular Graphics, Volume 14, 1996, pp. 33-38
  • with Xiche Hu: How nature harvests sunlight, Physics Today, Volume 50, 1997, pp. 28-34
  • with Laxmikant Kalé, Robert Skeel, Milind Bhandarkar, Robert Brunner, Attila Gursoy, Neal Krawetz, James Phillips, Aritomo Shinozaki, Krishnan Varadarajan: NAMD2: Greater scalability for parallel molecular dynamics, Journal of Computational Physics, Volume 151, 1999, p. 283 -312
  • with Tamar Schlick, Robert Skeel, Axel Brünger, Laxmikant Kalé, John A. Board Jr., Jan Hermans: Algorithmic challenges in computational molecular biophysics. Journal of Computational Physics, Volume 151, 1999, pp. 9-48
  • with Thorsten Ritz, Salih Adem: A model for photoreceptor-based magnetoreception in birds, Biophysical Journal, Volume 78, 2000, pp. 707-718
  • with Xiche Hu, Thorsten Ritz, Ana Damjanovic, Felix Autenrieth: Photosynthetic apparatus of purple bacteria, Quarterly Reviews of Biophysics, Volume 35, 2002, pp. 1–62
  • with Mehmet Sarikaya, Candan Tamerler, Alex K. -Y. Jen, François Baneyx: Molecular biomimetics: nanotechnology through biology, Nature Materials, Volume 2, 2003, pp. 577-585
  • with James C. Phillips, Rosemary Braun, Wei Wang, James Gumbart, Emad Tajkhorshid, Elizabeth Villa, Christophe Chipot, Robert D. Skeel, Laxmikant Kale: Scalable molecular dynamics with NAMD, Journal of Computational Chemistry, Volume 26, 2005, p. 1781-1802

Web links

Individual evidence

  1. ↑ Klaus Schulten, H. Staerk, Albert Weller, Hans-Joachim Werner, B. Nickel: Magnetic field dependence of the geminate recombination of radical ion pairs in polar solvents, Zeitschrift für Physikalische Chemie, NF, Volume 101, 1976, p. 371 -390.
  2. Jump up ↑ Peter L. Freddolino, Anton S. Arkhipov, Steven B. Larson, Alexander McPherson, Klaus Schulten: Molecular dynamics simulations of the complete satellite tobacco mosaic virus. Structure, Volume 14, 2006, pp. 437-449
  3. ↑ Gongpu Zhao, Juan R. Perilla, Ernest L. Yufenyuy, Xin Meng, Bo Chen, Jiying Ning, Jinwoo Ahn, Angela M. Gronenborn, Klaus Schulten, Christopher Aiken, Peijun Zhang: Mature HIV-1 capsid structure by cryo-electron microscopy and all-atom molecular dynamics, Nature, Volume 497, 2013, pp. 643-646
personal data
SURNAME Schulten, Klaus
BRIEF DESCRIPTION German-American biophysicist
DATE OF BIRTH January 12, 1947
PLACE OF BIRTH Recklinghausen
DATE OF DEATH October 31, 2016
Place of death Urbana (Illinois)