Abstract
The anomeric equilibrium of D-glucose in aqueous solution was studied by the extended reference interaction site model (XRISM) theory. In this study, all of the rotational degrees of freedom were considered upon the exocyclic hydroxyl and hydroxymethyl groups, namely 729 stereoisomers for each anomer. The free energy
Highlights
Saccharides play a variety of important roles in a biological system, such as metabolism and biological recognition [1]
The free energy difference in gas phase is shown in table 1, which was evaluated by the same procedure as equations (1) and (2) except for the assumption of ∆μS,i = 0 in the equation (2)
The XRISM theory combined with the equations (1) and (2) predicts that the β anomer is more stable than α in aqueous solution
Summary
Saccharides play a variety of important roles in a biological system, such as metabolism and biological recognition [1]. The most important experimental techniques to analyze the conformation of saccharides are X-ray crystal structure analysis and NMR [1]. Since the energetic differences among the lowest and other local-minimum energy conformations of a saccharide molecule are generally very small [1], a computational analysis of the thermodynamic stability (or conformational stability) of saccharides requires both an accurate method and a consideration of many candidate conformations at the same time. This is a very demanding task, especially in solution. Even monosaccharides, which are the simplest in structure among saccharides, are still active objects to attract many researchers in the field of computational chemistry
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