Bibliographic Details
| Title: |
Structure and Thermodynamics of &alpha-, β-, and γ-Cyclodextrin Dimers. Molecular Dynamics Studies of the Solvent Effect and Free Binding Energies. |
| Authors: |
Bonnet, Pascal, Jaime, Carlos, Morin-Allory, Luc |
| Source: |
Journal of Organic Chemistry. 11/29/2002, Vol. 67 Issue 24, p8602. 8p. 7 Diagrams, 5 Charts. |
| Subjects: |
Dimers, Cyclodextrins, Molecular dynamics |
| Abstract: |
The α-, β-, and γ-cyclodextrin (CyDs) dimers were studied by molecular dynamics (MD) simulations in water as an explicit solvent. The relative stability of dimers and the involved molecular interactions were determined. Three possible starting orientations were considered for the dimers: head-to-head, head-to-tail, and tail-to-tail. MD simulations were performed over a period of 5 ns to ensure the stability of the system for both the CyD dimers and monomers. The MMPBSA methodology was used to obtain the free binding energy of the dimers and to determine the most stable arrangement for each solvated CyD. In a vacuum, MD simulations provided the headto-head orientation as the most stable orientation for the three CyDs, while in aqueous solution the, the head-to-tail orientation was found to be the most stable for the α-CyD dimer and the tailto-tail orientation the most stable for the β- and γ-CyD dimers. [ABSTRACT FROM AUTHOR] |
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| Database: |
Engineering Source |
