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Ab Initio Modeling of Glycosyl Torsions and Anomeric Effects in a Model Carbohydrate: 2-Ethoxy Tetrahydropyran

A range of ab initio calculations were carried out on the axial and equatorial anomers of the model carbohydrate 2-ethoxy tetrahydropyran to evaluate the level of theory required to accurately evaluate the glycosyl dihedral angle and the anomeric ratio. Vacuum CCSD(T)/CBS extrapolations at the globa...

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Main Authors: Woodcock, H. Lee, Moran, Damian, Pastor, Richard W., MacKerell, Alexander D., Brooks, Bernard R.
格式: Artigo
語言:Inglês
出版: The Biophysical Society 2007
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在線閱讀:https://ncbi.nlm.nih.gov/pmc/articles/PMC1914444/
https://ncbi.nlm.nih.gov/pubmed/17554075
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1529/biophysj.106.099986
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