期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 109, 期 15, 页码 7468-7474出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp044756m
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We present a potential of mean force surface for rotation about phi and psi dihedral angles of the alpha(1 -> 4)-glycosidic linkage in the maltose disaccharide (4-O-alpha-D-glucopyranoSyl-D-glucopyranose) in aqueous solution. Comparison of the vacuum and solution free energy surfaces for maltose shows the principal effects of water to be an increase in the rotational freedom of the alpha(1 -> 4) linkage brought about by lowering the energy barrier for syn to anti conformational changes as well as expansion of the range of low-energy phi,psi conformations. This free energy analysis thus provides a thermodynamic and conformational rationale for the effects of water on alpha(1 -> 4)-linked polysaccharides and carbohydrate glasses.
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