|French, Alfred - Al|
Submitted to: Meeting Abstract
Publication Type: Abstract Only
Publication Acceptance Date: 5/14/2008
Publication Date: 8/16/2008
Citation: French, A.D., Johnson, G.P. 2008. Comparisons of experiment with cellulose models based on electronic structure and empirical force field theories. (Meeting Abstract). American Chemical Society AGFD 230.
Technical Abstract: Studies of cellobiose conformations with HF/6-31G* and B3LYP/6-31+G*quantum theory  gave a reference for studies with the much faster empirical methods such as MM3, MM4, CHARMM and AMBER. The quantum studies also enable a substantial reduction in the number of exo-cyclic group orientations that must be considered in future quantum studies. The results have also been compared to crystal structure studies of small molecules such as cellobiose and cellulose polymorphs. We have also studied models of crystals of cellulose and other carbohydrates with the empirical methods. At this point, the best fits with the quantum and experimental data require non-conventional application of the methods. The presentation will cover overall results plus important cautions for such studies.