The Theoretical Biophysics Group (TBG), an NIH Resource 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, Biophysics, Chemistry) with Professors Robert Skeel (Computer Science), Laxmikant Kale (Computer Science), and Todd Martinez (Chemistry). Research and development activities of the Theoretical Biophysics Group center on the structure and function of supramolecular systems in the living cell, and on the development of new algorithms and efficient computing tools for structural biology.

Supported by the National Institutes of Health , the National Science Foundation and other federal and private agencies, the Resource has assembled a broad, cross-cutting team of experts focusing on the modeling of large macromolecular systems in realistic environments. These efforts have produced insight into biomolecular processes coupled to mechanical force, bioelectronic processes in metabolism and vision, and the function and mechanism of membrane proteins. Our goals for the foreseeable future are to

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

More specifically, 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 group 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 analysis, modeling and 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 group'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 structural biology tools via a common infrastructure and across distance.

The members of the Theoretical 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 TBG 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 a small academic unit with external funding exceeding $1.5 million/year. The forty members of the group (faculty, students, postdoctoral associates, research scientists, developers, staff) occupy a large computational laboratory 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 TBG seminar series, a visitor program, technical tutorials , special classes and lectures.