COSMO-DFTr study of cellulose fragments: Structural features, relative energy, and hydration energies

► DFT study of cello-oligomers in implicit solvent (DP-3 to DP-8, and DP-10). ► Hydration energy is a function of number of residues. ► Twist in conformations with length creates structures with significant tertiary structure. ► Twist in conformations depends on the hydroxymethyl conformers. ► Dispersion does not impact the ordering of the relative energies of the fragments.