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In silico studies of crystalline cellulose and its degradation by enzymes

✍ Scribed by Bellesia, Giovanni ;Asztalos, Andrea ;Shen, Tongye ;Langan, Paul ;Redondo, Antonio ;Gnanakaran, S.

Publisher
International Union of Crystallography
Year
2010
Tongue
English
Weight
94 KB
Volume
66
Category
Article
ISSN
0907-4449

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✦ Synopsis

In this report, the current state of computational studies on crystalline cellulose is reviewed. The discussion is focused on fully atomistic molecular-dynamics simulations as well as on other computational approaches which are relevant in the context of enzymatic degradation of cellulose. Finally, possible directions and necessary improvements for future computational studies in this challenging research field are summarized.

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The first part of this paper concerns the influence of nitration; the proposed 64 per cent NO3H/36 per cent AcOH mixture is considered to be the best, particularly with native cellulose of high degree of polymerization (DP,, = 4700); nitration to 13-9-14 per cent N is regularly found for a time of c