Structure and Thermodynamics of &alpha-, β-, and γ-Cyclodextrin Dimers. Molecular Dynamics Studies of the Solvent Effect and Free Binding Energies.
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| Title: | Structure and Thermodynamics of &alpha-, β-, and γ-Cyclodextrin Dimers. Molecular Dynamics Studies of the Solvent Effect and Free Binding Energies. |
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| 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] |
| Copyright of Journal of Organic Chemistry is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 8708852 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Structure and Thermodynamics of &alpha-, β-, and γ-Cyclodextrin Dimers. Molecular Dynamics Studies of the Solvent Effect and Free Binding Energies. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Bonnet%2C+Pascal%22">Bonnet, Pascal</searchLink><br /><searchLink fieldCode="AR" term="%22Jaime%2C+Carlos%22">Jaime, Carlos</searchLink><br /><searchLink fieldCode="AR" term="%22Morin-Allory%2C+Luc%22">Morin-Allory, Luc</searchLink> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Organic+Chemistry%22">Journal of Organic Chemistry</searchLink>. 11/29/2002, Vol. 67 Issue 24, p8602. 8p. 7 Diagrams, 5 Charts. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Dimers%22">Dimers</searchLink><br /><searchLink fieldCode="DE" term="%22Cyclodextrins%22">Cyclodextrins</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: 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] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Organic Chemistry is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1021/jo026166v Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 8 StartPage: 8602 Subjects: – SubjectFull: Dimers Type: general – SubjectFull: Cyclodextrins Type: general – SubjectFull: Molecular dynamics Type: general Titles: – TitleFull: Structure and Thermodynamics of &alpha-, β-, and γ-Cyclodextrin Dimers. Molecular Dynamics Studies of the Solvent Effect and Free Binding Energies. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Bonnet, Pascal – PersonEntity: Name: NameFull: Jaime, Carlos – PersonEntity: Name: NameFull: Morin-Allory, Luc IsPartOfRelationships: – BibEntity: Dates: – D: 29 M: 11 Text: 11/29/2002 Type: published Y: 2002 Identifiers: – Type: issn-print Value: 00223263 Numbering: – Type: volume Value: 67 – Type: issue Value: 24 Titles: – TitleFull: Journal of Organic Chemistry Type: main |
| ResultId | 1 |
