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. Author manuscript; available in PMC: 2014 Feb 27.
Published in final edited form as: Biopolymers. 2013 Oct;99(10):746–756. doi: 10.1002/bip.22279

FIGURE 3.

FIGURE 3

The chain-polarized charge model was augmented with 10 water molecules to represent contacting hydroxyl groups from neighboring polysaccharide chains according to the crystallographic coordinates.2 This accounts for polarization arising from both the polymeric and crystalline aspects of cellulose structure, and is referred to as the crystal-polarized charge model.