Theoretical and Computational Biophysics

Rendered visualization of AQP gas

The Theoretical and Computational Biophysics group, an NIH Resource for Macromolecular Modeling and Bionformatics, studies the structure and function of biopolymers and biopolymer aggregates by theoretical and computational means.

Leader: Klaus J. Schulten

Researchers conduct molecular dynamics and quantum chemistry studies in collaboration with experimental laboratories in academic institutions and industry across the United States and around the world. This research is complemented by theoretical studies, as well as by the development of tools to employ high performance parallel computers and high end graphics for research in structural biology.

The Theoretical and Computational Biophysics group was founded by Professor Klaus Schulten in 1989 and is located at the Beckman Institute of the University of Illinois at Urbana-Champaign (U of I). Over the years the group has grown in size and scope into the equivalent of a small academic unit with external funding above $1.5 million/year, a large computational laboratory, 35 members (faculty, students, postdoctoral associates, staff), a regular seminar series, a record of impressive graduates, and many visitors.

The mission of the Theoretical and Computational Biophysics group is to promote scientific knowledge, to expand the realm of scientific computing, and to provide service to the biomedical community. Present research activities, led by Professor Klaus Schulten (Physics, Biophysics, Chemistry) with Professors Robert Skeel (Computer Science), Laxmikant Kale (Computer Science), Zan Luthey-Schulten (Chemistry) and Todd Martinez (Chemistry), can be classified into two broad categories:

  1. The study of the structure and function of biopolymers and biopolymer aggregates by theoretical and computational means: researchers focus on molecular dynamics and quantum chemistry studies in collaboration with experimental laboratories in universities, research institutions and industry across the U. S. and around the world. This research is complemented by theoretical studies designed to improve data analysis and general understanding.
  2. The development of tools to employ high performance parallel computers and high end graphics for research in structural biology: since July 1995, the group has been distributing its molecular modeling program, MDScope, for large scale and long time simulations on serial and parallel computers, and for interactive molecular dynamics. MDScope combines a highly developed molecular graphics application VMD, a molecular dynamics program, NAMD, and a communication package, MDComm, that allows VMD and NAMD to be linked over wide area networks. New features and improved algorithms, such as efficient force evaluation and long time integration, are regularly added to the program.

The researchers in the Theoretical and Computational Biophysics Group represent a spectrum of disciplines, each of which contributes a meaningful piece to the intricate fabric of goals the group has set for itself. Local researchers are affiliated with the departments of Physics, Computer Science, Biophysics, Chemistry, Mathematics, Nuclear Engineering, and Electrical and Computer Engineering.


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