1. LSM3241: Bioinformatics and Biocomputing Lecture 7: Molecular Modeling Software Prof. Chen Yu Zong Tel: 6516-6877 Email: csccyz@nus.edu.sg http://bidd.nus.edu.sg Room 07-24, level 7, SOC1, National University of Singapore csccyz@nus.edu.sg http://bidd.nus.edu.sgcsccyz@nus.edu.sg http://bidd.nus.edu.sg

2. 2 Web-resources of molecular modeling software Universal Molecular Modeling Software List at NIH : Links to List of modeling software home pages and catalogue of programs at NIHUniversal Molecular Modeling Software List at NIH NIH NAR web-server issue 2003, 2004:NAR web-server issue 20032004 Each July, NAR publishes an issue of web-based bio-software that includes molecular modeling Molecular modeling software developed at NUS: –PEARLS: Program of Energetic Analysis of Receptor Ligand System MoViES: Molecular Vibrations Evaluation ServerPEARLS: Program of Energetic Analysis of Receptor Ligand System MoViES: Molecular Vibrations Evaluation Server

3. 3 PEARLS

4. 4 MoViES

5. 5 Commercial Molecular Modeling Software at NUS SYBYL: Molecular modeling, drug analysis and visualization software from Tripos. Installed in Computational Science and Pharmacy labs.SYBYL: Molecular modeling, drug analysis and visualization software from Tripos Insight II: Modeling and simulation software from Accelrys. Installed in Computational science lab. Insight II: Modeling and simulation software from Accelrys Discover studio: a modeling, simulation, and informatics software from Accelrys. Two software, DS modeling and DS ViewerPro, installed in or licensed by life science labs.Discover studio: a modeling, simulation, and informatics software from AccelrysDS modeling DS ViewerPro

6. 6 DS Modeling

7. 7 Display style Default display style Fit to screen Solvent accessible surface Select Move Clip Torsion

8. 8 DS Modeling

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10. 10 DS Modeling

11. 11 DS Modeling

12. 12 DS Modeling

13. 13 DS Modeling

14. 14 DS Modeling

15. 15 DS Modeling

16. 16 DS Modeling

17. 17 DS Modeling

18. 18 DS Modeling

19. 19 DS Modeling

20. 20 DS Modeling

21. 21 DS Modeling

22. 22 DS Modeling

23. 23 DS Modeling

24. 24 DS Modeling

25. 25 DS Modeling

26. 26 DS Modeling

27. 27 DS Modeling

28. 28 DS Modeling

29. 29 DS Modeling

30. 30 DS Modeling

31. 31 DS Modeling

32. 32 DS Modeling

33. 33 DS Modeling

34. 34 DS Modeling

35. 35 DS Modeling

36. 36 DS Modeling

37. 37 DS Modeling

38. 38 DS Modeling

39. 39 DS Modeling

40. 40 Summary of Today’s lecture Web-resources of molecular modeling software. NUS molecular modeling software DS Modeling