Title of article
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
Author/Authors
Youngjin Choi، نويسنده , , Hyunmyung Kim، نويسنده , , Kum Won Cho، نويسنده , , Seung R. Paik، نويسنده , , Hyun-Won Kim، نويسنده , , Karpjoo Jeong، نويسنده , , Seunho Jung، نويسنده ,
Issue Information
دوهفته نامه با شماره پیاپی سال 2009
Pages
4
From page
541
To page
544
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.
Keywords
Sialic acid , Partial charge , Conformational analysis , molecular dynamics simulations , Avian flu
Journal title
Carbohydrate Research
Serial Year
2009
Journal title
Carbohydrate Research
Record number
966345
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