Overall Objective:
To create innovative computational and visualization methods and professional quality, easy to use software tools, and apply these methods and tools for solving a wide range of genomic and molecular recognition problems within the complex sequence->structure->function triad. Applications include gene characterization and interpretation, drug design, variation in drug response due to genetic factors, protein engineering, biomaterials design, bioremediation, and prediction of function from sequence and structure.
Specific Aims:
- Design, build, integrate, and disseminate computational and visualization methods and software tools for sequence analysis, bioinformatics, structural biology, and protein chemistry;
- Apply these methods and tools to problems in medicinal chemistry and molecular biology with particular emphasis on the studies of molecular interactions, drug design, variation in drug efficacy, and protein engineering;
- Provide access to, training in, and assistance with these methods and tools for scientists whose research projects will benefit;
- Disseminate as documented source code the software developed at the resource to allow others to use our software both for research applications and as a starting point and training tool for their own developments.
Potential Impact:
Although it predates the human genome project and its many associated implications, a quote from a National Science Foundation Blue Ribbon Panel on High Performance Computing provides a good context for our goals:
``Despite the enormous progress that has been made [in computational molecular biology] the field is just beginning to take off. There is enormous potential in the area of three dimensional structural analysis...[and] there is certain to be major progress in understanding the physical chemical basis of biological structure and function. There will be improvements in structure-based design of biologically active compounds such as pharmaceuticals...[and] new developments in [these] areas will have major economic impact.''By Barry Honig in ``From Desktop to Teraflop: Exploiting the U.S. Lead in High Performance Computing.'' August 1993.
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