The Theoretical and Computational Biophysics Group (TCBG), NIH Center for Macromolecular Modeling and Bioinformatics, was founded by Professor Klaus Schulten in 1989 and is located at the Beckman Institute of the University of Illinois at Urbana-Champaign (UIUC). The group is led by Professor Klaus Schulten (Physics) with Professors Alek Aksimentiev (Physics), Laxmikant Kale (Computer Science), Zaida Luthey-Schulten (Chemistry) and Emad Tajkhorshid (Biochemistry, Biophysics, and Pharmacology). Research and development activities of the TCBG focus on structure and function of supramolecular systems in the living cell, as well as on the development of new algorithms and efficient computing tools for physical biology.

The Resource brings the most advanced molecular modeling, bioinformatics, and computational technologies to bear on questions of biomedical relevance. We extend, refine and deliver these technologies in response to experimental progress and emerging needs of the wide biomedical research community. We magnify the impact of our work through direct collaboration with experimental researchers, the distribution of cutting-edge and user-friendly software, and via extensive training, service, and dissemination efforts.

Supported by the National Institutes of Health , the National Science Foundation and other f ederal and private agencies, the Resource's sizeable multidisciplinary team is engaged in the modeling of large macromolecular systems in realistic environments, and has produced ground-breaking insights into biomolecular processes coupled with mechanical force, bioelectronic processes in metabolism and vision, and with the function and mechanism of membrane proteins. We are committed and work towards further advancement of

  • Molecular modeling tools which can integrate structural information with bioinformatics databases and molecular dynamics simulations, and which can be used by a wide audience;
  • High performance molecular visualization and simulation software, capable of modeling biomolecules in realistic environments of 100,000 atoms or more;
  • Conceptual and methodological foundations of molecular modeling in the fields of quantum biology, mechanobiology, and interactive modeling;
  • Biomedical science through collaborations between theoretical and experimental researchers;
  • Support of the entire research process and training through a web-enabled collaborative environment;
  • Service, training, and dissemination by leveraging web-based molecular graphics and integrated modeling technologies.

Our investigations - in collaboration with experimental laboratories in universities, research institutions and industry across the U.S. and around the world - explore the physical mechanisms underlying the transformation of light energy into electrical membrane potentials and the synthesis of ATP in photosynthetic systems, as well as the storage and control of genetic information in all cells. The Resource develops a theory of the classical and quantum dynamical motion of biopolymers which utilizes numerical experiments, non-equilibrium statistical mechanics, elasticity theory, and the theory of disordered systems. For more information go here.

Our technological efforts focus on the development of efficient software that facilitates the discovery process from analysis, through modeling, to visualization of the molecular apparatus in biological cells. The software supports rational drug design and is freely available (source code and binaries) to laboratories where biomolecular aggregates are discovered and measured. A haptic (force feedback) interface, integrated with the Resource's visualization program VMD and parallel simulation engine NAMD, enables researchers to perform Interactive Molecular Dynamics (IMD) within the group's collaborative environment BioCoRE. With BioCoRE researchers can visualize information, share resources and interact with each other and with research tools via a common infrastructure and across distance.

The members of the Theoretical and Computational Biophysics Group represent a spectrum of disciplines, each contributes a meaningful piece to the intricate fabric of goals the group has set for itself. An impressive record of graduates demonstrates the group's commitment to education in computational sciences. While TCBG members carry out their thesis research within the group, their degrees are obtained through their home departments on the UIUC campus (for information on how to apply to UIUC go here ).

Over the years the group has grown in size and scope into the equivalent of an academic unit with external funding exceeding $2,000,000/year. The members of the group (faculty, students, postdoctoral associates, research scientists, developers, staff) occupy a large facility equipped with top of the line hardware and software. In addition to research and development activities, the members engage in creating service, training and dissemination opportunities including a regular TCBG seminar series, a visitor program, technical tutorials , special classes and lectures.