Specialized services with Cyclodextrins

Native cyclodextrins (CDs) are relatively small and simple molecules which may lead to highly involved structures with exotic properties. They are formed by 6 (α-CD), 7 (β-CD) or 8 (γ-CD) glucopyranoside rings with primary and secondary hydroxyl groups that can be specifically modified for specific purposes.


Native and modified CDs are typicall employed to host small molecules or molecular groups within their hydrophobic cavity leading to complexes with 1:1 stoichiometry but cyclodextrin nanoaggregates can also encapsulate more complex structures.

Additionally, second or higher order supramolecular inclusion complexes based on cyclodextrins may be formed.


The aggregation of such complexes may lead to interesting structures that can compartmentalize forming functionalized liposome-like structures in solution and also adsorb to polar-nonpolar interfaces forming thin films.



We have a large experience in the study of this kind of systems both experimentally and also by computational calculations. Take a look to Cyclo-lib, an open-access database of Molecular Dynamic simulations of cyclodextrins developed by our scientific team: http://cyclo-lib.mduse.com/



This is a list of some representative publications from members our scientific team:

  • Cyclo-lib: A database of computational molecular dynamics simulations of cyclodextrins Bioinformatics. In press
  • Surface Adsorption and Bulk Aggregation of Cyclodextrins by Computational Molecular Dynamics Simulations as a Function of Temperature: α-CD vs β-CD
    J. Phys. Chem. B, 2014, 118 (25), pp 6999–7011
    DOI: 10.1021/jp412533b http://pubs.acs.org/doi/abs/10.1021/jp412533b
  • A Critical Approach to the Thermodynamic Characterization of Inclusion Complexes: Multiple-Temperature Isothermal Titration Calorimetric Studies of Native Cyclodextrins with Sodium Dodecyl Sulfate J. Phys. Chem. B, 2011, 115 (49), pp 14381–14396 DOI: 10.1021/jp208740b http://pubs.acs.org/doi/abs/10.1021/jp208740b
  • Similarities and Differences Between Cyclodextrin−Sodium Dodecyl Sulfate Host−Guest Complexes of Different Stoichiometries: Molecular Dynamics Simulations at Several Temperatures J. Phys. Chem. B, 2010, 114 (39), pp 12455–12467 DOI: 10.1021/jp103223u http://pubs.acs.org/doi/abs/10.1021/jp103223u
  • A small molecular size system giving unexpected surface effects: α-Cyclodextrin + sodium dodecyl sulfate in water J. Colloid Interface Sci., 2008, 328(2), pp 391–395
    DOI:10.1016/j.jcis.2008.09.002 http://www.sciencedirect.com/science/article/pii/S0021979708010801
  • Cyclodextrin-Based Self-Assembled Nanotubes at the Water/Air Interface
    J. Phys. Chem. B, 2007, 111 (44), pp 12625–12630 DOI: 10.1021/jp076576t http://pubs.acs.org/doi/abs/10.1021/jp076576t
  • On the Characterization of Host−Guest Complexes:  Surface Tension, Calorimetry, and Molecular Dynamics of Cyclodextrins with a Non-ionic Surfactant
    J. Phys. Chem. B, 2007, 111 (17), pp 4383–4392 DOI: 10.1021/jp0688815 http://pubs.acs.org/doi/abs/10.1021/jp0688815

    MD.USE offers computational services for the simulation of cyclodextrin systems. Interested in complementing your experimental studies on these molecules with atomic level computational simulations? Contact us

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