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United States Department of Agriculture

Agricultural Research Service

Title: What have we learned from modeling carbohydrates using cutting edge (DFT) computational tools?

Authors
item Momany, Frank
item Schnupf, Udo

Submitted to: Meeting Abstract
Publication Type: Abstract Only
Publication Acceptance Date: February 10, 2009
Publication Date: October 24, 2009
Citation: Momany, F.A., Schnupf, U. 2009. What have we learned from modeling carbohydrates using cutting edge (DFT) computational tools?. Meeting Abstract #128.

Technical Abstract: Over the last decade there have been vast improvements in computer speed and also in the development of reliable density functional methods (DFT). These improvements have allowed a rigorous and systematic study of carbohydrates to be carried out. Recent publications from this laboratory, in the area of carbohydrate structure/conformation/modeling, show dramatic improvement in the quality of simulations, including DFT optimized structures and ab initio molecular dynamics (AIMD) studies of low energy conformers of mono-, di-, and larger polysaccharides. The level of theory is such, that only ten years ago it would have defied the computational resources available. Many studies at the B3LYP/6-311++G** level of theory have been carried out, including conformational analysis papers of numerous glucose epimers, disaccharides such as maltose and cellobiose, as well as tri-saccharides. Recent publications of the conformational properties of alpha-linked tetra-saccharides including the experimentally found ‘band-flips’ and ‘kinks’ will be described.

Last Modified: 7/23/2014
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