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Computation 2015, 3(3), 336-353; doi:10.3390/computation3030336

In Silico Comparison of the Hemicelluloses Xyloglucan and Glucuronoarabinoxylan in Protecting Cellulose from Degradation

1
AgResearch Limited, Ruakura Research Centre, Private Bag 3123, Hamilton 3240, New Zealand
2
AgResearch Limited, Grasslands Research Centre, Private Bag 11008, Palmerston North 4442, New Zealand
3
School of Biological Sciences, The University of Auckland, Private Bag 92019, Auckland 1142, New Zealand
*
Author to whom correspondence should be addressed.
Academic Editor: Rainer Breitling
Received: 10 April 2015 / Revised: 10 June 2015 / Accepted: 17 June 2015 / Published: 6 July 2015
(This article belongs to the Section Computational Biology)
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Abstract

We used a previously developed simulation model of a plant cell wall and its enzymatic degradation to compare the abilities of two hemicelluloses, glucuronoarabinoxylan (GAX) and xyloglucan (XG), to protect cellulose microfibrils (CMFs) from attack by cellulose-degrading enzymes. Additionally, we investigated the effect of XG abundance on the degradation rate of CMFs in the presence of the same enzymes. Simulations were run using hypothetical cell-wall compositions in which the numbers and arrangement of CMFs and (1,3;1,4)-β-glucan were kept constant, but the proportions of GAX and XG were altered. Scenarios considered walls with low and equal proportions of either GAX or XG, and also low, medium and high proportions of XG in the absence of GAX. The rate of CMF degradation was much lower in walls with GAX than walls with XG, except for early in the simulation when the reverse held, suggesting that XGs were protecting CMFs by competitive inhibition. Increasing XG content reduced both the degradation rate of CMFs and the percent of XG degraded, indicating that activity of enzymes decreased with XG density despite XG being degradable. Glucose oligosaccharide breakdown products were analysed on the basis of the originating polysaccharide and their degree of polymerisation (DP). The presence of GAX as opposed to equal amounts of XG had some significant effects on the amount and profile of breakdown products from XG and CMFs. View Full-Text
Keywords: plant cell wall; lignocellulose; enzymatic degradation; enzymes; accessibility; competitive inhibition; rumen; second-generation biofuels, agent-based modelling; simulation model plant cell wall; lignocellulose; enzymatic degradation; enzymes; accessibility; competitive inhibition; rumen; second-generation biofuels, agent-based modelling; simulation model
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Vetharaniam, I.; Upsdell, M.; Kelly, W.J.; Attwood, G.T.; Moon, C.D.; Harris, P.J. In Silico Comparison of the Hemicelluloses Xyloglucan and Glucuronoarabinoxylan in Protecting Cellulose from Degradation. Computation 2015, 3, 336-353.

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