@article { ISI:000275938200024,
	title = {Sugar-salt and sugar-salt-water complexes: structure and dynamics of glucose-KNO3-(H2O)(n)},
	journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
	volume = {12},
	year = {2010},
	pages = {3550-3558},
	abstract = {Molecular dynamics (MD) simulations are carried out for the complex of glucose with KNO3 and for complexes of the type glucose-KNO3-(H2O)(n), for n = 3 water molecules added to the system, charge separation into K+ and NO3- ions takes place; (4) for the sugar-water system with n = 11 water molecules all hydroxyl groups are hydrated with the glucose adopting a surface position, indicative of a surfactant property of the sugar; and (5) comparison of DL\_POLY with MP2/TZP structure predictions indicates that the empirical force field predicts global and local minimum structures reasonably well, but errs in giving the energy rankings of the different minima. The implications of the results on the effects of salts on saccharides are discussed.},
	issn = {1463-9076},
	doi = {10.1039/b925797g},
	author = {Pincu, Madeleine and Brauer, Brina and Gerber, Robert Benny and Buch, Victoria}
}
