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Graphical representation of seven test molecule structures.

Structures of seven test molecules calculated by the "Direct Self-Consistent-Field" algorithm rewritten to run on a computer's graphical processing unit (GPU). The numbers indicate how much faster the GPU-ran algorithm calculates the structure of molecules in comparison to a molecular design program called GAMESS running on a computer's central processing unit. Carbon atoms are aqua, nitrogen atoms are blue, oxygen atoms are red and hydrogen atoms are white. In the image above, C60 is made of 60 carbon atoms and commonly referred to as a "buckyball," valinomycin transports potassium ions in biological systems, taxol is a chemotherapy drug, and CLN025 is a recently reported artificial protein.

Credit: Ivan S. Ufimtsev, Stanford University


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Graphical representation of seven test molecules and 3D electron orbitals.

Graphical representation of seven test molecules and 3D electron orbitals. The molecular structures were calculated by the "Direct Self-Consistent-Field" 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 are blue, oxygen atoms are red and hydrogen atoms are white.

Credit: Ivan S. Ufimtsev, Stanford University


Download the high-resolution JPG version of the image. (151 KB)

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Graphical representation of the caffeine test molecule and its highest-occupied 3D electron orbital.

Graphical representation of the caffeine test molecule and its highest-occupied 3D electron orbital. The molecular structure was calculated by the "Direct Self-Consistent-Field" algorithm rewritten to run on a computer's graphical processing unit. Positive and negative regions of the electron orbital are colored blue and orange, respectively. Carbon atoms are aqua, nitrogen atoms are blue, oxygen atoms are red and hydrogen atoms are white.

Credit: Ivan S. Ufimtsev, Stanford University


Download the high-resolution JPG version of the image. (151 KB)

Use your mouse to right-click (Mac users may need to Ctrl-click) the link above and choose the option that will save the file or target to your computer.

Graphical representation of the olestra test molecule and its highest-occupied 3D electron orbital.

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

Credit: Ivan S. Ufimtsev, Stanford University


Download the high-resolution JPG version of the image. (211 KB)

Use your mouse to right-click (Mac users may need to Ctrl-click) the link above and choose the option that will save the file or target to your computer.