Conformational Analysis of Sulfated α-(1→3)-Linked D-Galactobioses Using the Mm3 Force-Field
作者:
CarlosA. Stortz,
AlbertoS. Cerezo,
期刊:
Journal of Carbohydrate Chemistry
(Taylor Available online 1998)
卷期:
Volume 17,
issue 9
页码: 1405-1419
ISSN:0732-8303
年代: 1998
DOI:10.1080/07328309808002362
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
The conformational maps of eight derivatives of the disaccharide α-D-Galp-(1→3)-β-D-Galpsulfated in different positions were obtained using the MM3 force-field specially parameterized for sulfate ester groups. As occurred with MM2, the conformational flexibility of the glycosidic linkage is only slightly hindered by sulfation. A substantial effect of sulfation of the β-D-galactose unit on position 4 shifts the global minimum to positive ΨH(C1′-O3-C3-H3) angles, while sulfation at position 2 of the same unit deepens the well at negative ΨHangles. On the other hand, sulfation on the α-D-galactose unit has a lesser effect, which in any case tends to stabilize the minimum at negative ΨHangles.
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