Paper Citing NAMD - Abstract

Chen Cong; Li Wei-Zhong; Song Yong-Chen; Weng Lin-Dong
Structure and Kinetics of Hydrogen Bonds in Aqueous Glucose Solutions
ACTA PHYSICO-CHIMICA SINICA, 27:1372-1378, JUN 2011

Hydrogen bonding structure and kinetics in aqueous glucose solutions with different concentrations were studied using the molecular dynamics simulation method. The percentage distributions of glucose and water molecules with i hydrogen bonds (intra, inter, or both) were analyzed. We find that a critical number N exists and the percentage of glucose or water molecules with N hydrogen bonds is the highest. When iN the percentage of glucose or water molecules with i hydrogen bonds decreases as the glucose concentration increases. Continuous and intermittent autocorrelation functions for the different hydrogen bonds (intra-hydrogen bonds in the glucose molecules, hydrogen bonds between glucose molecules, hydrogen bonds between the water molecules, hydrogen bonds between the glucose and water molecules, and all hydrogen bonds) and the hydrogen bond lifetimes were also calculated.

DOI:10.3866/PKU.WHXB20110626

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