Hydration properties of xylitol: computer simulation. Carlevaro, M., Caffarena, E. R., & Grigera, J. R. International Journal of Biological Macromolecules, 23(2):149–155, August, 1998.
Hydration properties of xylitol: computer simulation [link]Paper  doi  abstract   bibtex   
We present a molecular dynamics simulation of xylitol in SPC/E water using classical Gibbs ensemble molecular dynamics simulation. The simulation is done both with and without periodic charge update, and no qualitative difference in the results obtained by both methods is found. The analysis of the radial and angular distribution functions, the water-water hydrogen bond distributions, and water residence times allow the conclusion that there is a relatively strong hydration of xylitol. This polyol adopts a single linear conformation and, from the point of view of the hydration dynamics, it should be classified as positively hydrated.
@article{carlevaro1998,
	abstract = "We present a molecular dynamics simulation of xylitol in SPC/E water using classical Gibbs ensemble molecular dynamics simulation. The simulation is done both with and without periodic charge update, and no qualitative difference in the results obtained by both methods is found. The analysis of the radial and angular distribution functions, the water-water hydrogen bond distributions, and water residence times allow the conclusion that there is a relatively strong hydration of xylitol. This polyol adopts a single linear conformation and, from the point of view of the hydration dynamics, it should be classified as positively hydrated.",
	author = "Manuel Carlevaro and Ernesto R. Caffarena and J. Raul Grigera",
	doi = "10.1016/S0141-8130(98)00038-5",
	journal = "International Journal of Biological Macromolecules",
	key = "Carbohydrate hydration; Molecular dynamics simulation; Xylitol conformation",
	localfile = "/home/manuel/f-papers/mc/MC-IntJofBiolMacromol-1998.pdf",
	month = aug,
	number = "2",
	pages = "149--155",
	title = "{Hydration properties of xylitol: computer simulation}",
	url = "http://www.sciencedirect.com/science/article/B6T7J-3TW90PJ-7/1/53db87986da76df1624e98c1ab357fda",
	volume = "23",
	year = "1998"
}
Downloads: 0