Russian Journal of Bioorganic Chemistry

, Volume 33, Issue 1, pp 24–37 | Cite as

Computation techniques in the conformational analysis of carbohydrates

  • A. G. Gerbst
  • A. A. Grachev
  • A. S. Shashkov
  • N. E. Nifantiev
Review Articles

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 

Abbreviations

CHEAT

Carbohydrate hydroxyl groups as extended atoms

GEGOP

Geometry of glycoproteins

HSEA

Hard spheres plus exo-anomeric effect

MD

molecular dynamics

NOE

Nuclear Overhauser Effect

QVBMM

Quantized Valence Bonds’ Molecular Mechanics

PES

potential energy surface

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Copyright information

© Pleiades Publishing, Inc. 2007

Authors and Affiliations

  • A. G. Gerbst
    • 1
  • A. A. Grachev
    • 1
  • A. S. Shashkov
    • 1
  • N. E. Nifantiev
    • 1
  1. 1.Zelinsky Institute of Organic ChemistryRussian Academy of SciencesMoscowRussia

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