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3D Vision: ­tsc Computer Scientists Develop Better Way to Visualize Molecules

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Three-dimensional images generated by the new modeling process.

Researchers at the University of Toronto Scarborough say they have developed an improved way to determine the three-dimensional shapes of biological molecules.

Credit: U of T News

University of Toronto Scarborough (UTSC) researchers say they have developed a faster, less expensive, and more reliable way to determine the three-dimensional (3D) shapes of biological molecules such as proteins and viruses.

The researchers say simplifying the modeling process makes it easier to understand these molecules' function and behavior, which is important for basic science and cutting-edge development of new drugs and medicines.

The researchers first used a technique called cryo-electron microscopy to create thousands of two-dimensional (2D) images of a molecule. "There are many challenges in estimating the 3D structure, but the big one for us is that we don't know from which direction those 2D images were taken," says UTSC postdoctoral fellow Marcus Brubaker.

The new method involves a time-consuming evaluation for every possible orientation for each 2D image. However, as the structure takes shape, more and more possibilities can be rejected as statistically unlikely. In addition, the process gets faster with each iteration, enabling a single computer to achieve in a day what previously would have taken an array of hundreds of computers several weeks to complete.

From U of T News
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