Computational Biosciences
Molecular model of the soluble periplasmic respiratory enzyme flavocytochrome c3 fumarate reductase of Shewanella frigidimarina. Enlarged View
The Computational Biosciences group focuses on the development, efficient implementation, and application of computational tools for the study of complex biological systems of key importance to the core science missions of the U.S. Department of Energy. Research and development efforts focus on a wide range of applications in computational biology and bioinformatics, including molecular modeling and simulation, kinetic modeling and network analysis of regulatory and metabolic pathways, high throughput biological data analysis, and biological data mining, analysis and visualization.
Unique biomolecular modeling and simulation capabilities are being developed and applied for the characterization of complex enzymatic reactions involving proton and electron transfer steps and for the study of microbial membrane mediated adhesion and geochemical processes at mineral surfaces.
Novel semi-quantitative network analysis and quantitative kinetic network simulation tools, based on smart sampling algorithms for dynamic Monte Carlo methods, are developed and applied to improve our understanding of how cells sense their environment and respond to environmental stimuli.
Integrated computational and visualization tools are used to develop sophisticated bioinformatics tools and problem solving environments for biological discovery, including the inference of cellular networks from high-throughput DNA microarray and mass spectrometry proteomics experiments, and the integration of biological data for studies ranging from protein functional analysis to the development of comprehensive models of cellular function.
Contact: T.P. Straatsma, Technical Leader