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”

Crick and Watson

So, why use VR?

~ 80 μm

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/

Pauling World

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.

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

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.

Modelling Proteins

Examining HIV

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.

Conclusions•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!!

ReferencesArgonne 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;