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Our services are directed to research groups and companies willing to apply computational tools in their scientific projects. We offer professional specialized services to suit your needs and interests.

MD.USE will help you to see how your molecular system moves, evolves, and interacts with its environment. This will allow you to save money and time by optimizing your experiments and providing a plausible explanation of your results.

Our services include the evaluation of your system, the design, implementation and analysis of computational experiments to fulfill your aims, and even the assistance in the preparation of manuscripts. Our work is subject to contracts that guarantee the results.

MD.USE is not only involved in the atomistic explanation of your experimental results but can help you to rationally design your experiment. Although you are developing your experiment, MD.USE is able to give enough details to find the optimal condition.

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.

Alfa-ciclodextrine
Betta-ciclodextrineGamma-ciclodextrine

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.

CyclodextrinCyclodextrin
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.

CyclodextrineCyclodextrine
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/

cyclolib

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

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

 

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