Kuttel Michelle M, Naidoo Kevin J
Department of Chemistry, University of Cape Town, Cape Town, South Africa.
Carbohydr Res. 2005 Apr 11;340(5):875-9. doi: 10.1016/j.carres.2005.01.031.
We present calculated potential of mean force surfaces for rotation about phi, psi dihedral angles of the alpha(1<-->1)alpha-glycosidic linkage in the disaccharide trehalose (alpha-D-Glc-(1<-->1)-alpha-D-Glc) in both vacuum and aqueous solution. The effects of aqueous solvation upon the alpha(1<-->1)alpha-glycosidic linkage are investigated through comparison of the vacuum and aqueous solution free-energy surfaces. These surfaces reveal that trehalose is restricted to a single minimum-energy conformation in both vacuum and solution. The exceptional rigidity of this disaccharide in solution may provide a molecular rationale for the antidesiccant properties of trehalose glasses.
我们给出了在真空和水溶液中，双糖海藻糖（α-D-葡萄糖-(1<-->1)-α-D-葡萄糖）中α(1<-->1)α-糖苷键围绕φ、ψ二面角旋转的平均力势面计算结果。通过比较真空和水溶液中的自由能表面，研究了水溶剂化对α(1<-->1)α-糖苷键的影响。这些表面表明，海藻糖在真空和溶液中都局限于单一的最低能量构象。这种双糖在溶液中的异常刚性可能为海藻糖玻璃的抗干燥特性提供分子依据。
