Computer simulation studies of microcrystalline cellulose Iβ

By J. Matthews, C. Skopec, P. Mason, P. Zuccato, R. Torget, J. Sugiyama, M. Himmel, J. Brady. 2006

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A critical discussion of the physics of wood–water interactions (2012, background): “There is also the aforementioned strong effect of bonding (Berthold et al. 1996; Zelinka et al. 2012) and possibly also an effect of water being ‘ordered’ close to wood cell wall polymer surfaces (Matthews et al. 2006).”
Access to cellulose limits the efficiency of enzymatic hydrolysis: the role of amorphogenesis (2010, methodology): “Once the enzyme is adsorbed onto the cellulose surface, a processive hydrolysis mechanism would be faster than a mechanism that requires diffusion away from and subsequent repenetration of the hydration layers [ 37 ].”
Nanostructure of cellulose microfibrils in spruce wood (2011, methodology): “A rectangular model is favored for spruce microfibrils, differing from more crystalline celluloses in having one hydrophobic and one hydrophilic face exposed (54).”
A comparative molecular dynamics study of crystalline, paracrystalline and amorphous states of cellulose (2014, methodology): “We note that cellulose Ib (Bergenstrahle et al. 2007; Matthews et al. 2006; Mazeau and Heux 2003; Bergenstrahle et al. 2008b) and amorphous cellulose have been modeled and studied by MD simulations in earlier studies (Mazeau and Heux 2003; Liao et al. 2012; Chen et al. 2004a, b, 2007).”