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. 1995 Jun;17(3-4):189-98.
doi: 10.1016/0141-8130(95)92685-j.

Conformation and dynamics of a cyclic (1-->2)-beta-D-glucan

I André  1 , K Mazeau, F R Taravel, I Tvaroska
Affiliations

Conformation and dynamics of a cyclic (1-->2)-beta-D-glucan

I André et al. Int J Biol Macromol. 1995 Jun.

Abstract

A molecular modelling and nuclear magnetic resonance spectroscopic study was performed in order to gain insight into the conformational preferences of cyclosophoroheptadecaose. MM3 molecular mechanics calculations predicted a non-symmetric conformer with a small cavity of 3.7 A diameter as the lowest energy form. Molecular dynamics simulations gave insight into the dynamics of the free cyclosophoroheptadecaose and also supported the results of molecular mechanics calculations. A fair agreement was found between experimental data and corresponding average values predicted by molecular modelling.

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