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Molecular dynamics (MD) simulations were performed to study the dynamics of cello-oligosaccharides on the cellulose crystal surface in the presence of water. In particular, single chains of cello-oligomers containing 2–10 repeat units, i.e. cellobiose, cellotetraose, cellohexaose, cellooctaose as well as cellodecaose—were simulated separately on the (1,0,0) cellulose crystal surface. The dynamics...
As a first step toward understanding the energetics of removal of cello-oligomers from the cellulose surface, we have performed umbrella sampling calculations to determine the free energy required for separation of repeating units of cellulose and hemicellulose from each other. Molecular dynamics (MD) simulations were performed for both the stacked and non-stacked arrangements of the cellobiose pair...
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