Molecular Dynamics Studies of Biomass Degradation in Biofuel Production

PI Name: 
Klaus Schulten
PI Email:
University of Illinois at Urbana-­Champaign
Allocation Program: 
Allocation Hours at ALCF: 
50 Million
Research Domain: 
Biological Sciences

Biofuels  are  a  well-­known  carbon  neutral  alternative  to  fossil  fuels.  Cellulose  is  an  important  molecular  building  block  of  many  plants  but  is  resistant  to  easy  conversion  to biofuels. Development of an effective method of converting cellulose into usable fuel would make biofuel production significantly more efficient and cost competitive with fossil fuels. Our group recently reported that the very stable cellulosomal complex exhibits one of the most mechanically robust protein-­protein interactions reported thus far, pointing towards new mechanically stable artificial multi-­component biocatalysts for industrial applications, including  production  of  second  generation  biofuels.  Adopting  the  strategy  which  some  bacteria  are  employing  and  use  several  enzymes  synergistically  in  large  enzymatic complexes, namely cellulosomes, offers a promising approach to reduce biofuel production cost. This project supports use of molecular dynamics tools to investigate the cellulosomes at  the  molecular  level.  The  outcomes  of  this  project  will  be  an  important  step  towards  developing effective methods of cellulose breakdown and is a step along the path towards low cost biofuels.