2015年9月
Geometry Optimization of Carbohydrate Binding Sites of Influenza: A Quantum Mechanical Approach
JOURNAL OF CARBOHYDRATE CHEMISTRY
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- 巻
- 34
- 号
- 7
- 開始ページ
- 409
- 終了ページ
- 429
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1080/07328303.2015.1093135
- 出版者・発行元
- TAYLOR & FRANCIS INC
The present study discusses the development of an algorithm to generate input files for quantum mechanical (QM) calculations from molecular dynamics (MD) trajectories of protein-carbohydrate complex simulations and QM optimization of binding-site residues of influenza hemagglutinin H1 along with its cell surface receptor sialyldisaccharides Neu5Ac(23)Gal (N23G) and Neu5Ac(26)Gal (N26G). Five frames from the local minima of MD trajectories were chosen for QM calculations. The geometry optimization was carried out by Gaussian09 software. The optimized geometries were analyzed, and the resultant ab initio molecular structures can be used for inhibitor design and therapeutics of influenza A virus.
- リンク情報
- ID情報
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- DOI : 10.1080/07328303.2015.1093135
- ISSN : 0732-8303
- eISSN : 1532-2327
- Web of Science ID : WOS:000363321800003