The Conformational Free Energy of Carbohydrates

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.