Location: Plant Polymer Research
Title: Conformational studies of cellulosic fragments by DFT Authors
|Schnupf, Udo -|
Submitted to: Meeting Abstract
Publication Type: Abstract Only
Publication Acceptance Date: January 15, 2013
Publication Date: April 10, 2013
Citation: Momany, F.A., Schnupf, U. 2013. Conformational studies of cellulosic fragments by DFT. Meeting Abstract. Meeting cancelled. Technical Abstract: The study of cellulosic fragments by DFTr is a continuation of our efforts to produce quality structural data that will be valuable to those working in the field of cellulose structure and enzymatic degradation. Using a reduced basis set and density functional DFTr (B3LYP), optimization of cellulosic fragments with an implicit solvent model, COSMO, was possible. The fragments examined include syn forms of fragments up to DP-10. Results include conformational properties that change with length of fragments, energy increments upon addition of residues, and overall curvature or twist as the fragments become larger. Hydration energy contributions are noted as a function of residue numbers. Of particular interest is the three-dimensional structure showing twisted conformations. A comparison with cellulosic structures suggests that upon removal of a single chain from the cellulose crystal face the conformation may change from a nearly planar form to a more twisted structure. This result has implications for computational studies of enzymatic digestion of cellulose as well as for the aggregation states to form crystals.