Biomedical researchers have only recently started using supercomputers in their research, but the results already are showing.
Scientists at the University of Tennessee and Oak Ridge National Laboratory’s Joint Institute for Computational Sciences, using a supercomputer specialized for bioresearch, have identified a molecular ‘switch’ that may turn on and off the bad behavior of disease-causing bacterium.
The world’s second most powerful supercomputer, called Anton, showed that a pair of amino acids called Phe396 helps the E. coli bacteria move and pass information to proteins inside the cell about the local environment.
Supercomputer Anton can create models of the actual activity of proteins so far known only through their static appearance, produced by X-ray crystallography. So far, not much has been known about their ability to interact with other molecules. Scientists say that exchange of signals between complex molecules is a dynamic process that can hardly be understood using only their pictures.
The researchers now plan to look for clues about how the new discovery can be employed to find more effective disease-fighting drugs.
Results of the research were published in the journal Nature Communications.