Hydration of glucose in the rubbery and glassy states studied by molecular dynamics simulation

被引:35
作者
Caffarena, ER
Grigera, JR
机构
[1] Natl Univ La Plata, CONICET, Inst Fis Liquidos & Sistemas Biol, RA-1900 La Plata, Argentina
[2] Natl Univ La Plata, Fac Ingn, RA-1900 La Plata, Argentina
关键词
glass transitions in carbohydrates; glucose hydration; carbohydrate percolation; molecular dynamics simulation of hydration;
D O I
10.1016/S0008-6215(98)00316-4
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
We have studied the hydration properties of an 85% (w/w) aqueous solution of glucose using molecular dynamics. The experimental values of the relative populations of alpha and beta anomers were introduced into the description of the system. We computed the radial distribution function, hydrogen bond residence times, hydration number and mean lifetimes, as well the mean glucose and water cluster sizes. The simulated glass transition temperature (T-g) of the solution was computed to evaluate the quality of the model the computed value of 241 K was in fair agreement with the experimental value of 232 K. It was concluded that most of the water molecules are connected to more than one glucose molecule by hydrogen bonds. The residence time of the water molecules in hydration sites changes from one site to another, but for the anomeric and chain-oxygen atoms, the residence time is greater than for the rest. The average residence time goes from 2.00 ps for the rubbery state at 280 K to 5.75 ps for the glassy state at 200 K. The mean value of the cluster size of glucose is very close to the corresponding to full connectivity and does not vary much from the rubbery to the glassy state. (C) 1999 Elsevier Science Ltd. All rights reserved.
引用
收藏
页码:63 / 69
页数:7
相关论文
共 26 条
[1]  
ALLEN G, 1993, GLASSY STATES FOOD
[2]  
[Anonymous], 2018, INTRO PERCOLATION TH
[3]   THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS [J].
BERENDSEN, HJC ;
GRIGERA, JR ;
STRAATSMA, TP .
JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (24) :6269-6271
[4]   MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].
BERENDSEN, HJC ;
POSTMA, JPM ;
VANGUNSTEREN, WF ;
DINOLA, A ;
HAAK, JR .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3684-3690
[5]  
BURKE MJ, 1985, MEMBRANES METABOLISM, P169
[6]   Crystal, melted and glassy states of glucose - A molecular dynamics simulation [J].
Caffarena, E ;
Grigera, JR .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1996, 92 (12) :2285-2289
[7]   Glass transition in aqueous solutions of glucose. Molecular dynamics simulation [J].
Caffarena, ER ;
Grigera, JR .
CARBOHYDRATE RESEARCH, 1997, 300 (01) :51-57
[8]   INTERACTION OF WATER WITH ALPHA,ALPHA-TREHALOSE IN SOLUTION - MOLECULAR-DYNAMICS SIMULATION APPROACH [J].
DONNAMARIA, MC ;
HOWARD, EI ;
GRIGERA, JR .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1994, 90 (18) :2731-2735
[9]  
FRANKS F, 1905, BIOPHYSICS BIOCH LOW
[10]  
FRANKS F, 1993, SOLID AQUEOUS SOLUTI, P15