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Introduction Hydrotalcites Layered Double Hydroxides Background Scientific Relevance

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

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