Molecular dynamics simulations of α-D-manp-(1→3)-β-D-Glcp-OMe in methanol and in dimethyl sulfoxide solutions

Aleksey Vishnyakov, Aatto Laaksonen, Göran Widmalm

Результат исследований: Вклад в журналСтатьярецензирование

12 Цитирования (Scopus)

Аннотация

Molecular dynamics simulations have been performed of the disaccharide α-D-Manp-(1→3)-β-D-Glcp-OMe in two different solvents, namely in methanol and in dimethyl sulfoxide. The conformation of the disaccharide is similar to that previously determined in water. The three-dimensional structure around the solute was investigated by geometric hydrogen bonding criteria, radial distribution functions, coordination number analysis, residence times for hydrogen bonds, and spatial distribution functions. Differences and similarities between methanol and the aprotic dimethyl sulfoxide as solvent are analyzed.

Язык оригиналаАнглийский
Страницы (с-по)338-342
Число страниц5
ЖурналJournal of Molecular Graphics and Modelling
Том19
Номер выпуска3-4
DOI
СостояниеОпубликовано - 2001
Опубликовано для внешнего пользованияДа

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