Author:
Coxon Edward E.,Coxon James M.,Boswell D. Ross
Abstract
The rates of buildup of the n.O.e. (nuclear Overhauser effect) including the
effects of conformational averaging, anisotropic tumbling and internal motion
were calculated for methyl
O-α-L-fucopyranosyl-(1→2)-β-D-galactopyranoside.
This methodology is found to effectively distinguish between different
computational models of carbohydrate solution behaviour, providing a new tool
for the evaluation of molecular modelling predictions in solution. These
studies support the MM2* force field, continuum
solvent treatment (GB/SA) and molecular dynamic (MD) integration, and
reinforce the concept of flexibility about the glycosidic linkage.
Cited by
1 articles.
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