A team led by Jerome Baudry, assistant professor in the Department of Biochemistry and Cellular and Molecular Biology and the UT-ORNL Center for Molecular Biophysics, adapted a widely used existing software to allow supercomputers to sift through immense molecular databases and pinpoint chemical compounds as potential drug candidates.
The research was published on December 7, 2010 in the Journal of Computational Chemistry as “Task-parallel MPI implementation of Autodock4 for docking of very large databases of compounds using High Performance Super-Computers.”
The researchers have already started work to launch the research into reality through a new collaboration supported by the National Institutes of Health. The project team plans to put the computational development to work on ORNL supercomputers to look for chemicals that could treat prostate cancer.
Selected Publications
Task-parallel MPI implementation of Autodock4 for docking of very large databases of compounds using High Performance Super-Computers. B. Collignon, R. Schulz, J.C. Smith and J. Baudry. J. Comput. Chem. Article first published online: 7 DEC 2010. DOI: 10.1002/jcc.21696
Human TLRs 10 and 1 share common mechanisms of innate immune sensing but not signaling. Guan, D.R.E. Ranoa, S. Jiang,. S.K. Mutha, X. Li, J. Baudry, and R.I. Tapping. Journal Immunol. (2010) 184: 5094–5103
Determinants of Catalytic Power and Ligand Binding in Glutamate Racemase. A.Spies, J.G. Reese, D. Dodd, K.L. Pankow, S.R. Blanke, and J. Baudry. J. Am. Chem. Soc. (2009) 131 (14): 5274–5284
Key role of water molecules in bacteriorhodopsin proton transfer reactions. A.N. Bondar, J. Baudry, S. Suhai, S. Fischer, J.C. Smith. J. Phys. Chem. B. (2008) 112(47):14729–14741
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