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Introduction Hydrotalcites Layered Double Hydroxides Background Scientific Relevance General Mechanism Problematic Computer Simulations Models Forcefields MD Simulation Results Conclusion. Hydrotalcites. Hydrotalcites Discovered in the 19th Century by Manasse

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Introduction Hydrotalcites Layered Double Hydroxides Background Scientific Relevance


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    1. Introduction • Hydrotalcites • Layered Double Hydroxides • Background • Scientific Relevance • General Mechanism • Problematic • Computer Simulations • Models • Forcefields • MD Simulation Results • Conclusion

    2. Hydrotalcites • Hydrotalcites Discovered in the 19th Century by Manasse • Permanent Positive Layer Charges • Significant Anion-Exchange Capacities • Large Surface Area • Catalysis • Medicine • Oil-Field Technology Manasse, E. Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti1915, 24, 285-289

    3. LDH Crystal • Anionic Clay = Hydrotalcites-like structure: • Layered Double Hydroxides • Space-Group: • Cell Length (Ǻ): a=b=3.148; c=4.779 • Cell Angle: α=β=90; γ=120 • Symmetry: Hexagonal

    4. LDH Crystal 3D-Polygone Representation

    5. 4 days LDH + HL-60 HL-60 4 days As-myc-LDH + HL-60 Scientific Relevance Choy, J.-H.; Park, J.-S.; Kwak, S.-Y.; Jeong, Y.-J.; Han, Y.-S. Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals2000, 341, 425-429

    6. Endocytosis General Mechanism Nanohybridization + + + + + + + + 8.7 Ǻ 23.9 Ǻ + + + + + + + + LDH Bio-LDH Nanohybrid Endocytosis Cytoplasm Nucleus Choy, J.-H.; Park, J.-S.; Kwak, S.-Y.; Jeong, Y.-J.; Han, Y.-S. Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals2000, 341, 425-429

    7. Problematic DNA length: 12 base-pairs Contraction of double helical DNA strands upon insertion 19.1 Å Choy, J.-H.; Park, J.-S.; Kwak, S.-Y.; Jeong, Y.-J.; Han, Y.-S. Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals2000, 341, 425-429

    8. Models LDH H2O DNA

    9. Methodology Material Studio Nucgen PDB Files Xleap TOPOLOGY INPUTS Sander OUTPUT Files Analysis

    10. Forcefield

    11. Forcefield Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. Journal of the American Chemical Society, 1996; 118, 2309

    12. MD Conditions • Conditions for MD Simulations • NPT ensemble • T=300 K • P=1 bar • δt=0.001 ps, Steps=100 000 • Cutoff=8 Å, PME Systems: LDH-DNA 12 base-pairs MG-Al surface: 45*45 Å (450 Atoms) VdW box=66*94*64 Å Atoms: 8505 Atoms Periodic Boundary Conditions: Parallelepiped MD Cell

    13. Simulation

    14. Early Results LDH-GC Short 200 ps run DisorganisedIonic metal plane

    15. Early Results LDH-GC Short 200 ps run DisorganisedIonic metal plane

    16. Current Work

    17. CCMS • Prof. Sean Smith • Dr. Aijun Du • ARC Centre for Functional Nanomaterials • Prof. G. Q. Lu • Dr. Z. P. Xu