ARS | Publication request: CONVERGENCE OF EXPERIMENTAL AND COMPUTATIONAL STRUCTURES FOR CELLULOSIC MOLECULES

Submitted to: American Chemical Society Abstracts
Publication Type: Abstract Only
Publication Acceptance Date: March 1, 2004
Publication Date: June 1, 2004
Citation: French, A.D., Johnson, G.P. 2004. Convergence of experimental and computational structures for cellulosic molecules [abstract]. American Chemical Society Abstracts. Paper No. CELL123.

Technical Abstract: The non-crystalline regions of cellulose are difficult to observe experimentally, making it attractive to study them with models that are derived from either experiment or theory. Diffraction experiments can be applied to four types of sources of varying quality, all of which offer unique information. For example, the very crystalline celluloses produced to date give details on similar backbone shapes and varied exo-cyclic group orientations. Other fiber patterns lack information beyond the basic helical characteristics that often indicate different backbone shapes. High-quality crystals of small molecules related to cellulose give precise geometric information, while data from complexes with proteins give moderate accuracy on structures that have very different external influences on their molecular shapes. Despite the variations in substitution and external influences on the molecular structure, the experimentally determined backbone shapes are usually accommodated by the lowest energy region on our energy surfaces based on isolated molecules.