An MM and QM Study of Biomimetic Catalysis of Diels-Alder Reactions Using Cyclodextrins

An MM and QM Study of Biomimetic Catalysis of Diels-Alder Reactions Using Cyclodextrins

We performed a computational investigation of the mechanism by which cyclodextrins (CDs) catalyze Diels-Alder reactions between 9-anthracenemethanol and N-cyclohexylmaleimide. Hydrogen bonds (Hbonds) between N-cyclohexylmaleimide and the hydroxyl groups of cyclodextrins were suggested to play an imp...

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Bibliographic Details
Main Authors: Wei Chen, Lipeng Sun, Zhiye Tang, Zulfikhar A. Ali, Bryan M. Wong, Chia-en A. Chang
Format: Article
Language:English
Published: MDPI AG 2018-01-01
Series:Catalysts
Subjects:
flexibility
preorganization
host-guest
nonpolar pocket
design and synthesis
enzyme
Online Access:http://www.mdpi.com/2073-4344/8/2/51

Internet

http://www.mdpi.com/2073-4344/8/2/51

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