Scientists are using a supercomputer to identify the nanostructure of cellulose to potentially pave the way for more disease-resistant crop varieties and increase the sustainability of the pulp, paper and fibre industry.
Researchers from the University of Melbourne, the University of Queensland, and IBM Research have tapped the computing power of the IBM Blue Gene/Q supercomputer at the Victorian Life Sciences Computational Initiative (VLSCI) to model the structure and dynamics of cellulose at the molecular level.
Cellulose, one of the most abundant organic compounds on earth, is the basic structural component of plant cell walls. Plants make cellulose by linking simple units of glucose together to form chains, which are bundled together to form fibres. These fibres wrap around cells to provide rigidity, flexibility and defence against internal and external stresses.
Up until now, scientists have been challenged with the complexity of detailing the structure of plant cells walls. The invasive nature of traditional physical methods can often damage the plant cells, IBM said.
IBM said the work is a significant step towards improving our understanding of cellulose biosynthesis and how plant cell walls assemble and function. It is part of a long term program to develop a 3D computer simulated model of the entire plant wall.
Scientists used the supercomputer – dubbed Avoca – to complete the quadrillions of calculations required to model the motions of cellulose atoms.
The research shows that within the cellulose structure, there are between 18 and 24 chains with an elementary microfibril, much less than the 36 chains that had previously been assumed.
“Cellulose is a vital part of the plant’s structure, but its synthesis is yet to be fully understood,” said Dr Monika Doblin, research fellow and deputy node leader at the University of Melbourne’s School of BioSciences.
“It is really hard to work on cellulose synthesis in vitro because once plant cells are broken open, most of the enzyme activity is lost; so we needed to find other approaches to study how it is made.
“Thanks to IBM’s expertise in molecular modelling and VLSCI’s computational power, we have been able to create models of the plant wall at the molecular level which will lead to new levels of understanding about the formation of cellulose,” she said.
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