Abstract
The structures of cyclic oligomers of glucopyranose, small size, theoretical cyclic oligomers up to the γ-cyclodextrin have been optimized by AMI and PM3 semiempirical (SE) methods, and MM2, AMBER, and CHARMM Molecular Mechanics (MM) force fields. Ab initio optimization for glucose was also done at STO-3G level. In order to study the differences in the heat of formations of the various optimized geometries more detailed calculations were performed on the various CH2OH rotamers of glucose.
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© 1996 Springer Science+Business Media Dordrecht
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Bakó, I., Jicsinszky, L. (1996). Comparison of Semiempirical And Molecular Mechanics Optimized Geometries of Cyclodextrins. In: Szejtli, J., Szente, L. (eds) Proceedings of the Eighth International Symposium on Cyclodextrins. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-5448-2_8
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DOI: https://doi.org/10.1007/978-94-011-5448-2_8
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-010-6291-6
Online ISBN: 978-94-011-5448-2
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