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Virtual Reality in Chemistry

Virtual Reality in Chemistry. Dr Tim Coombs. A short science lesson (you lucky people!). Mystery Object. Any better?. “In place of pencil and paper, the main working tools were a set of molecular models resembling the toys of preschool children.” - James Watson, “The Double Helix”.

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Virtual Reality in Chemistry

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  1. Virtual Reality in Chemistry • Dr Tim Coombs

  2. A short science lesson(you lucky people!)

  3. Mystery Object

  4. Any better?

  5. “In place of pencil and paper, the main working tools were a set of molecular models resembling the toys of preschool children.” - James Watson, “The Double Helix”

  6. Crick and Watson

  7. So, why use VR?

  8. ~ 80 μm

  9. Science Space • Joint venture between George Mason University, University of Houston and NASA. • 3 VR worlds set up to teach and explore different areas of science. • Newton World (kinetics and dynamics). • Maxwell World (electrostatics) • Pauling World (chemistry) • http://www.virtual.gmu.edu/

  10. Pauling World

  11. Evaluation - VR vs. 2D • Maxwell World evaluated against EMF. • Students tested post-lesson and 5 months later • Results : -Concepts - higher in VR post lesson, similar 5 months later.2-D understanding - similar for VR and EMF in both instances.3-D understanding - higher for VR in both instances.

  12. Exploring using CAVE • CAVE – Cave Automatic Virtual Environment. • Allows scientist to explore how molecules interact. • Simulation can be stopped at any point for further exploration. • Gives new perspective and appreciation of molecules. CAVE at Argonne National Laboratory

  13. New drug treatments • Used to develop new treatments for Chagas’ disease. • Current drugs kill parasites but are toxic to humans. • Using CAVE researchers modified existing drugs and looked at the effects.

  14. Modelling Proteins

  15. Examining HIV

  16. Sculpt • Run using standard computer hardware. • Much more accessible than CAVE based simulations. • Users pull molecules about to see how they interact. • The whole molecule is continually reshaped to lowest energy configuration.

  17. Virtual reality is a useful tool for modelling things that are too small to be seen. Scientists can use VR to get more of a feel of how molecules interact. Useful as a teaching tool. Ultimately VR can be used to advance scientific knowledge that would be able to improve our lives and hence augment reality. Limitation - Quantum Mechanics!! Conclusions

  18. References Argonne National Laboratory Website: http://www.anl.gov/ Cruz-Neira, C., Sandin, D. J. and DeFanti, T. A. (1993) Proc. SIGGRAPH 93, ACM: New York, pp. 135. Disz, T., Papka, M., Pellegrino, M., Stevens, R. and Taylor, V. Proc. (1995) 1995 Simulation Multiconference Symposium, Society for Computer Simulation; Phoenix: 1995, pp. 483. Ihnlenfeldt, W-D. (1997) Virtual Reality in Chemistry. Journal of Molecular Modeling, 3, 386-402. Lent, G. E., Rowlan, J., Bash, P. and Cruz-Neira, C. (1994) 223. SIGGRAPH Visual Proceedings, Computer Graphics Annual Conference Series, pp. 223. Salzman, M.C., Dede, C., Bowen Loftin, R. (1996) The development of a virtual world for learning Newtonian mechanics. Multimedia, Hypermedia and Virtual Reality, 1077, 87-106 Salzman, M.C., Dede, C., Bowen Loftin, R., Chen, J. (1999) A model for understanding how virtual reality aids complex conceptual learning. Presence: Teleoperators and Virtual Environments, 8 (3), 293-316 Surles, M., Richardson, J., Richardson, D., Brooks, F. (1994) Sculpting proteins interactively: Continual energy minimization embedded in a graphical modeling system. Protein Science, 3, 198. Watson, J. (1970) The Double Helix: a personal account of the discovery of the structure of DNA. Harmondsworth: Penguin Wood, F.; Brown, D., Amidon, R. A., Alferness, J., Joseph, B., Gillilan, R. E. and Faerman, C. (1996) WorkSpace and the study of Chagas' disease. IEEE Computer Graphics and Applications, 16, (4) 72-78;

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