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