Supercomputers Help Solve Puzzle-like Bond For Biofuels

One of life's strongest bonds has been discovered by a science team researching biofuels with the help of supercomputers. Their find could boost efforts to develop catalysts for biofuel production from non-food waste plants.

Renowned computational biologist Klaus Schulten of the University of Illinois at Urbana-Champaign led the analysis and modeling of the bond, which behaves like a Chinese Finger Trap puzzle. "What's new is that we looked at the system very specifically, with the tools of single molecule force spectroscopy and molecular dynamics, computing it for the first time," Schulten said.

The researchers published their results in the journal Nature Communications in December of 2014. The biomolecular interaction binds at about half the strength of a covalent bond pieces of a finger-like system of proteins called cellulosomes used by bacteria in cow stomachs to digest plants. The main finding of the study identified the nature of the adhesion complex of cellulosomal proteins, which show extreme resistance to applied force.

The research team, in particular Rafael Bernardi of the University of Illinois at Urbana-Champaign, used the computational resources of XSEDE, the Extreme Science and Discovery Environment, a single virtual system funded by the National Science Foundation (NSF) that allows scientists to interactively share computing resources, data, and expertise.

What's bonded together are two proteins, Cohesin and Dockerin. The bacteria Ruminococcus flavefaciens, which live inside the stomach compartment of cows, take Cohesin and Dockerin and piece them together to form a finger-like system of proteins called the cellulosome. Bacteria connect the cellulosome they assemble outside on their cell wall.

Research on the cellulosome has fertile ground for application to benefit society. Biofuels made from non-food plant such as corn stalks or straw are currently too costly to produce at scale because the enzymes needed to digest the tough material are expensive. Engineered bacteria might one day be able to lower that cost by more efficiently delivering enzymes to plant cellulose.

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