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Computer-Aided Design of Metal Ion Hosts

chelsey avatar
chelsey
46 diapositives · 610 Views · Aug 25, 2014

This document, authored by Benjamin P. Hay from the Pacific Northwest National Laboratory, explores the design of metal ion hosts using computer-aided methods. It discusses the challenges of structural prediction and the importance of binding site geometry for sequestering agents. The work highlights the use of various computational techniques, including electronic structure calculations and force field methods, along with insights on ligand strain energy and binding affinity. Applications in medical fields and radioactive waste management are also explored.

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  1. Computer-Aided Design of Metal Ion Hosts Benjamin P. Hay, 30 April 2003 U.S. Department of Energy Pacific Northwest National Laboratory Battelle

  2. The DOE Legacy - Radioactive Waste Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  3. Separations Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  4. Sensors Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  5. Medical Applications Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  6. Hosts for metal ions Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  7. Computer-Aided ? Host Design Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  8. Architecture - scaffolds used to connect sets of binding sites Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  9. Structural effects are often difficult to predict Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  10. How do we approach this problem? Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  11. Electronic structure calculations Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  12. Force field calculations are much, much quicker Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  13. Downside - MM models often require parameterization Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  14. Extending MM3 models for f-element complexes Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  15. What can we learn by examining host structures? Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  16. Binding site geometry in crowns favors large metals Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  17. Size–match is not sufficient for a good fit Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  18. 12-crown-4 versus 14-crown-4 Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  19. Ligand strain energy Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  20. Binding affinity vs. host strain Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  21. Another example Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  22. Actinide sequestering agents Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  23. A closer look at the malonamide architecture Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  24. Improved architecture? Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  25. Proof in the pudding . . . Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  26. Structural design criteria Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  27. Structural design is a trial–and–error process Problem: you have to build structures before you can test them. Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  28. Computer–Aided Host Design Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  29. Structure-Based Drug Design Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  30. Structure-based host design? Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  31. HostDesigner Software Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  32. LINKER algorithm Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  33. Scoring by geometry Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  34. Linking fragment database Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  35. CnHm for n = 0 - 6 (excluding alkynes, 3-membered rings, and 4-membered rings) Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  36. Dimethylated 5– and 6–membered rings Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  37. Selected fused–rings Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  38. Example of a LINKER run Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  39. Validation Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  40. How did we do? Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  41. Second generation Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  42. OVERLAY algorithm Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  43. Tetradentate ether macrocycles Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  44. Applications in progress Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  45. Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003

  46. Further information Benjamin P. Hay, Pacific Northwest National Laboratory, 30 April 2003