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

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Presentation on theme: "Computer-Aided Design of Metal Ion Hosts Benjamin P. Hay, 30 April 2003 Battelle U.S. Department of Energy Pacific Northwest National Laboratory."— Presentation transcript:

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

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 Host Design Computer-Aided ? 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 C n H m 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

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

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