Hydration of carbohydrates

CAFFARENA, E. R. .; GRIGERA J. R..

Strategies for the Determination of Carbohydrates Structure and Conformation

Transworld Research Network

Año: 2009; p. 1 - 17

Abstract. A large effort has been concentrated on the understandingof the interactions of water with carbohydrates due to its importancein maintaining biological structures and functions. Carbohydratesare highly hydrophilic compounds that tend to strongly interactwith water and its hydration pattern has been a subject of studyover a long period of time due to its importance in life and its keyrole in many biological processes. Computational methodologiescan be used to simulate saccharides in water providing a uniquepossibility for detailed examination of water–solute interactions.However, when such simulations are performed, the question thatappears is how to completely characterize the solvation by waterof a complex solute. The large amount of water molecules, thecomplexity of the solute, and the high degree of mobility requirea statistical approach to suitable describe the hydration. Alongthis short review we mention the most striking aspects of thehydration of carbohydrates, the most usual water models to be usedwith specific carbohydrates and the need of improve models tomake them compatible with different force fields without losinggenerality.