Computing time, carbohydrate modeling

Our initial, small models of an isolated cellulose chain ranged from the dimer (cellobiose) to the octamer. The dynamics of these fragments have thus far been simulated only in vacuum, using different potential energy functions such as those of MM2(85) (9) and AMBER (10), with and without contributions from electrostatic terms and hydrogen bonds, etc. (The program DISCOVER, customized for carbohydrates and for operation on the Alliant FX/80 computer, has been used (12).) Generally, the time span for the simulations has been of the order of several hundred picoseconds to 1 nanosecond. 

The modeling of carbohydrates is undergoing rapid development. For example, the first comprehensive conformational mappings of disaccharides with flexible residues and the first molecular dynamics studies of carbohydrates have only recently been published. At the same time, interest in carbohydrates has been increasing dramatically, and there is a need for a publication that gently introduces the uninitiated and provides an overview of current research in the area. We feel that Computer Modeling ( Carbohydrate Molecules meets these needs. 

---