Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1389566 | Carbohydrate Research | 2009 | 4 Pages |
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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Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Youngjin Choi, Hyunmyung Kim, Kum Won Cho, Seung R. Paik, Hyun-Won Kim, Karpjoo Jeong, Seunho Jung,