IBM’s Blue Gene exploring Protein Folding mystery

IBM’s Blue Gene project has resulted in a new frontier in the Super computing arena.  Blue Gene systems are being employed by scientists and researchers worldwide to find solutions and run applications for the benefit of the mankind.   Blue Gene systems are being extensively used to find out the mysteries behind Protein folding and  Molecular Dynamics.

protein
protein

The Blue Gene/L machine was designed and built in collaboration with the US Department of Energy’s NNSA/Lawrence Livermore National Laboratory in California. The LLNL system has a peak speed of 596 Teraflops.

Proteins are strings of amino acids with long, linear chains. Like shoelaces, these chains loop about each other in a variety of ways (i.e., they fold). But, as with a shoelace, only one of these many ways allows the protein to function
properly. A misfolded protein can actually poison the cells around it.

Researchers believe that many of the major human diseases like the Alzheimer’s disease, Cystic Fibrosis and Mad cow disease are  apparently results of protein folding gone wrong.

Protein biochemists are trying hard to discover how a completely unfolded protein, with hundreds of millions of potential folded states to choose from, consistently found the correct one—and did so within seconds to minutes.  The key to research is to find a small molecule, a drug that can either stabilize the normally folded structure or disrupt the pathway that leads to a misfolded protein.

protein
protein

Computer simulations of biomolecular processes such as protein folding can be carried out using techniques spanning a broad range of sophistication in modeling the basic physical processes and spanning a broad range in computational cost.

The computational effort required to study protein folding is enormous. Using crude workload estimates for a petaflop/second capacity machine leads to an estimate of three years to simulate 100 microseconds.

Physical time for simulation10–4 seconds
Typical time-step size10–15 seconds
Number of MD time steps1011
Atoms in a typical protein and water simulation32000
Approximate number of interactions in force calculation109
Machine instructions per force calculation1000
Total number of machine instructions1023

Comments

  1. I think you are thinking like sukrat, but I think you should cover the other side of the topic in the post too…

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