HYDRATION PROPERTIES OF XYLITOL - COMPUTER-SIMULATION

Citation
M. Carlevaro et al., HYDRATION PROPERTIES OF XYLITOL - COMPUTER-SIMULATION, International journal of biological macromolecules, 23(2), 1998, pp. 149-155
Citations number
14
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Biology
ISSN journal
0141-8130
Volume
23
Issue
2
Year of publication
1998
Pages
149 - 155
Database
ISI
SICI code
0141-8130(1998)23:2<149:HPOX-C>2.0.ZU;2-A
Abstract
We present a molecular dynamics simulation of xylitol in SPC/E water u sing classical Gibbs ensemble molecular dynamics simulation. The simul ation is done both with and without periodic charge update, and no qua litative difference in the results obtained by both methods is found. The analysis of the radial and angular distribution functions, the wat er-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 o f view of the hydration dynamics, it should be classified as positivel y hydrated. (C) 1998 Elsevier Science B.V. All rights reserved.