Supercomputer In Use to Study Enzyme-Cellulosic Biomass Interaction

I just watched a supercomputer-generated molecular simulation of a fungi-derived enzyme attempting to grab hold of a loose strand of cellulose. I wouldn't call it riveting cinema, but it was still compelling, in a mildly creepy way. At first, the enzyme appeared to float aimlessly over the impassive cellulose, randomly flicking molecular tendrils this way and that. But ever so gradually, it began to "fit" itself around a mishapen blob of cellulose protruding from the larger mass.

There was no satisfying denouement in the snippet I saw. In the endgame, the enzyme is supposed to latch on tight and then "unzip" the cellulose into fragments that it transforms into sugar. This is the key step necessary for converting fibrous plant matter into ethanol -- the so-called cellulosic technology that anyone interested in biofuels has been hearing so much about lately. If only we could figure out how to cheaply convert cellulose into ethanol, we could usher in an era in which biofuels didn't have to be made from sugar cane or corn kernels, but instead, could be generated from practically anything that grows.

http://www.salon.com/tech/htww/2007/04/25/jungle_rot/index.html

According to Paul Tooby, a science writer who works for the San Diego Supercomputing Center, "the central bottleneck" preventing this magical era from arriving "is the sluggish rate at which the cellulose enzyme complex breaks down tightly bound cellulose into sugars, which are then fermented into ethanol." (Thanks to Biopact for the link.)

Enter the supercomputer. Using advanced molecular modeling techniques, a team of scientists have programmed the San Diego supercomputer to simulate what they think is happening when one particular enzyme attempts to chew on some tough plant cell walls. Thus the animated horror flick, in which the zombie microbe searches relentlessly for a chance to begin its relentless degradation.