M. Carlevaro et al., HYDRATION PROPERTIES OF XYLITOL - COMPUTER-SIMULATION, International journal of biological macromolecules, 23(2), 1998, pp. 149-155
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.