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    Metal-Organic Frameworks as drug delivery systems: The case of IRMOF-74-III and gemcitabine studied by MD simulations 

    Cournia, Zoe; Galdadas, Ioannis (BRFAA, 2017-04-27)
    A multiscale computational study is reported that investigates the microscopic behavior of the anti-cancer drug gemcitabine (GEM) stored in metal organic frameworks IRMOF-74-III and the functionalized OH-IRMOF-74-III. ...
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    Investigating the effect of RXRa S427F mutant on RXRa tetramers 

    Cournia, Zoe; Galdadas, Ioannis
    Retinoid X nuclear receptors (RXRs) are ligand-dependent transcriptional modulators that execute their biological action through the generation of functional heterodimers. Biochemical data indicate that, in the absence of ...
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    Insights into the mechanism of the PIK3CA E545K activating mutation using MD simulations 

    Leontiadou, Hari; Galdadas, Ioannis; Cournia, Zoe
    The kinase PI3Ka is involved in fundamental cellular processes such as cell proliferation and differentiation and is frequently mutated in human malignancies. One of the most common mutations is E545K, which ...

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    Author
    Cournia, Zoe (3)
    Galdadas, Ioannis (3)
    Leontiadou, Hari (1)Subjectcancer, gemcitabine, Molecular Dynamics simulations, MOF, GROMACS, drug (1)cancer, PI3Ka, PI3K alpha, Molecular Dynamics simulations, mutation, E545K, oncogene, breast cancer (1)cancer, RXRa, Molecular Dynamics simulations, mutation, S427F (1)... View MoreDate Issued2017 (1)

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