Carbohydrate molecular modelling

A more recent international journal. Journal of Carbohydrate Chemistry, was introduced in 1982. It requires camera-ready copy and is devoted primarily to the organic and physical chemistry of carbohydrates, such as novel synthetic methods mechanisms involved in carbohydrate reactions uses of carbohydrates in the synthesis of natural products, drugs, and antibiotics use of carbohydrates as synthetic reagents separation methods as applied to carbohydrate reactions and synthesis spectroscopic and crystallographic structure studies of carbohydrates molecular modeling studies and the chemistry of carbohydrate polymers, oligosaccharides, polysaccharides, and glycoconjugates. 

Keywords Molecular modeling NMR spectroscopy Peptide-carbohydrate mimicry Protein-ligand interactions X-ray crystallography... 

In contrast, the existence of peptide-carbohydrate mimicry is more surprising in that it is difficult to picture how these two different classes of compounds could mimic each other. The origin of this effect at the molecular level has been the subject of recent investigations by NMR spectroscopy, X-ray crystallography, and molecular modeling. In combination with functional data, these studies provide insight into the nature of this phenomenon. 

Molecular conformation is highly related to functional properties. Since the conformation of the crystalline solids can be precisely determined by diffraction methods, molecular modeling is most important for interpreting molecular structures in solution. This is, however, even more difficult for theoreticians. While carbohydrates dissolve in a variety of solvents, the important solvent for biological systems is water and this solvent deserves special emphasis. 

Molecular Modeling Studies on Unbranched Complex Carbohydrates... 

Advances in Carbocation Chemistry Advances in Carbohydrate Chemistry and Biochemistry Advances in Catalysis Advances in Cydoaddition Advances in Free Radical Chemistry Advances in Heterocyclic Chemistry Advances in Metal-Organic Chemistry Advances in Molecular Modeling Advances in Organometallic Chemistry Advances in Oxygenated Processes Advances in Photochemistry Advances in Physical Organic Chemistry Advances in Protein Chemistry Advances in Theoretically Interesting Molecules... 

C. Herve du Penhoat, S. B. Engelsen, D. Plusquellec, and S. Perez, A structural study of 2-O-lauroylsucrose with molecular modeling and NMR methods, Carbohydr. Res., 305 (1998) 131-145. 

Johnson, M. A. and Pinto, B. M. (2004) NMR spectroscopic and molecular modeling studies of protein-carbohydrate and protein-peptide interactions. Carbohydr. Res. 339, 907-928. 

Fig. 51. — Space-filling, Molecular Model of the Oligomannoside Type of Carbohydrate Chain that Contains 9 Mannose Residues. [Numbers and letters correspond to the coding used in Figs. 50,53, and 54 (see also, footnote on page 221). The relatively close, spatial proximity of the A-Ds branch and the /V,A -diace tylchitobio.se core-region (2-1) is clearly illustrated.]...

Any molecule of a given configuration can exist in different spatial arrangements (conformations) when the atoms or atomic groups are rotated or twisted with respect to each other within the limits permitted by the bonds. Although the concept of conformation in carbohydrate chemistry is old (Haworth, 1929), novel studies during the last three decades, especially by Barton and Hassel (Nobel Prize in 1969), have added clarity and important details to this concept. The conformations can best be visualized with the use of molecular models. 

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