Research Projects
Biomedical Informatics and Computational Biology
Petascale Computing Tools for Biocatalysis and Drug Discovery
An inter-disciplinary research strategy to create next-generation computational tools for biocatalysis and drug discovery. The plan is to develop radically novel application software and cyber-infrastructure that enables collaborative research in a virtual “problem-solving environment." At the core of this problem-solving environment will be innovative multi-scale modeling methods poised to take advantage of emergent petascale computing resources, the results of which feed into a network of linked databases for drug discovery.
There are three specific aims:
- To develop a new fully quantum mechanical molecular force field for virtual screening and biocatalysis simulations,
- To create a prototype networked quantum database with data-mining tools for drug discovery and lead optimization, and
- To apply the quantum force field and database to driving problems of catalytic mechanism and rational drug design.
Investigators
- Darrin York, University of Minnesota
- Yuan-Ping Pang, Mayo Clinic
- Carlos Sosa, IBM
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Biomedical Informatics and Computational Biology
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