Review Article

Computation Techniques in the Conformational Analysis of Carbohydrates

A. G. Gerbst¹, A. A. Grachev¹, A. S. Shashkov¹ and N. E. Nifantiev^1#

^#Phone/fax: (495) 135-87-84; e-mail: nen@ioc.ac.ru

¹Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninskii pr. 47, Moscow, 119991, Russia

Received: September 4, 2006;  in final form: September 7, 2006

Abstract. A growing number of modern studies of carbohydrates is devoted to spatial mechanisms of their participation in the cell recognition processes and directed design of inhibitors of these processes. No progress in this field is possible without the development of theoretical conformational analysis of carbohydrates. In this review, we generalize literature data on the potentialities of using various molecular-mechanic force fields, the methods of quantum mechanics, and molecular dynamics to study the conformation of glycoside linkage. A possibility of analyzing the reactivity of carbohydrates with the computation techniques is also discussed in brief.

Key words: carbohydrates, conformational analysis, molecular mechanics, force field, molecular dynamics, quantum mechanics, NMR

Russian Journal of Bioorganic Chemistry 2007, 33 (1): 24-37