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Mini-Reviews in Organic Chemistry

Editor-in-Chief

ISSN (Print): 1570-193X
ISSN (Online): 1875-6298

The Conformational Free Energy of Carbohydrates

Author(s): Michelle M. Kuttel

Volume 8, Issue 3, 2011

Page: [256 - 262] Pages: 7

DOI: 10.2174/157019311796197364

Price: $65

Abstract

Although free energy calculations have been extensively employed to explore the conformational space of proteins, to date carbohydrates have received considerably less attention. This review provides a survey of recent computational free energy studies of the preferred conformations and characteristic dynamics of carbohydrate molecules in solution. The article comprises a motivation for employing expensive free energy calculations for carbohydrates, an outline of the principal computational methods and techniques employed for free energy determinations, together with a summary of the development of the field in recent years and the principal findings to date. Finally, possible future directions in free energy investigations of this type are discussed.

Keywords: Free energy, carbohydrates, polysaccharides, dihedral angles, ring conformations, hydroxymethyl, NMR, Protein Databank


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