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dc.creatorCournia, Zoe
dc.creatorGaldadas, Ioannis
dc.date.accessioned2017-04-24T20:29:18Z
dc.date.available2017-04-24T20:29:18Z
dc.date.issued2017-04-27
dc.identifier.urihttp://hdl.handle.net/21.15102/VISEEM-116
dc.descriptionThis dataset contains Molecular Dynamics simulations trajectories of the drug gemcitabine inside the pores of Metal-Organic FrameworksIRMOF-74-III and the functionalized OH-IRMOF-74-III. The input and output files are in GROMACS format. The available dataset is presented in the publication: Multiscale simulations reveal IRMOF-74-III as a potent drug carrier for gemcitabine delivery, Kotzabasaki M, Galdadas I, Tylianakis E, Klontza E, Cournia Z, Froudakis G., J Mater Chem B, Just accepted, http://dx.doi.org/10.1039/C7TB00220C
dc.description.abstractA 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. Accurate Quantum Mechanics calculations indicate that the GEM-MOF interaction energy in both host structures is suitable for drug adsorption and delivery with a slow release. Based on Grand-Canonical Monte Carlo simulations, the predicted maximum loading of GEM is three-fold greater than in lipid-coated mesoporous silica nanoparticles and similar to liposome nanocarriers. Finally, Molecular Dynamics simulations reveal slow diffusion of GEM inside the pores of both hosts, which is crucial for the controlled release of GEM. This work unravels the energetics and dynamics of GEM in MOFs and highlights the ability of the biocompatible (OH)-IRMOF-74-III to be used as a promising nano encapsulator for GEM delivery.
dc.description.sponsorshipVI-SEEM
dc.publisherBRFAA
dc.subjectcancer, gemcitabine, Molecular Dynamics simulations, MOF, GROMACS, drug
dc.titleMetal-Organic Frameworks as drug delivery systems: The case of IRMOF-74-III and gemcitabine studied by MD simulations
dc.rights.licenseFree with citation of publication


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