Peer-reviewed veterinary case report
Systematic probing of an atomic charge set of sialic acid disaccharides for the rational molecular modeling of avian influenza virus based on molecular dynamics simulations.
- Journal:
- Carbohydrate research
- Year:
- 2009
- Authors:
- Choi, Youngjin et al.
- Affiliation:
- Hoseo University · South Korea
- Species:
- bird
Abstract
A systematic searching approach for an atomic charge set through molecular dynamics simulations is introduced to calculate a reasonable sialic acid carbohydrate conformation with respect to the experimentally observed structures. The present molecular dynamics simulation study demonstrated that B3LYP/6-31G is the most suitable basis set for the sialic acid disaccharides, attaining good agreement with experimental data.
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Search related cases →Original publication: https://pubmed.ncbi.nlm.nih.gov/19195647/