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November 14, 2012

Graphical representation of an olestra test molecule and its highest occupied 3D electron orbital

A graphical representation of an olestra test molecule and its highest occupied 3D electron orbital. The molecular structure was calculated using an algorithm, rewritten to run on a computer's graphical processing unit. Positive and negative regions of the electron orbitals are colored blue and orange, respectively. Carbon atoms are aqua, nitrogen atoms blue, oxygen atoms red and hydrogen atoms white.

[Research supported by U.S. National Science Foundation grants DMR 0325939 and CHE 0626354.]

To learn more, see the NSF Discovery story Video Game Technology and Science? (Date of Image: 2008-2009)

Credit: Ivan S. Ufimtsev, Stanford University; Image created using VMD

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