Computer simulation studies of microcrystalline cellulose Ibeta.

  title={Computer simulation studies of microcrystalline cellulose Ibeta.},
  author={James F. Matthews and Cathy E Skopec and Philip E. Mason and Pierfrancesco Zuccato and Robert W. Torget and Junji Sugiyama and Michael E. Himmel and John W. Brady},
  journal={Carbohydrate research},
  volume={341 1},
Molecular mechanics (MM) simulations have been used to model two small crystals of cellulose Ibeta surrounded by water. These small crystals contained six different extended surfaces: (110), (11 0), two types of (100), and two types of (010). Significant changes took place in the crystal structures. In both crystals there was an expansion of the unit cell, and a change in the gamma angle to almost orthogonal. Both microcrystals developed a right-hand twist of about 1.5 degrees per cellobiose… CONTINUE READING