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Using X-rays to check molecular motion simulations could improve nanotechnology device design

Accurate computational simulations of molecular movements are important tools for developing atomically precise nanotechnology systems because how the atoms move under different conditions can determine whether or not the nanotech device works as designed. A new method of measuring “blurred” molecular motions promises to improve the accuracy of molecular motion simulations. From an Argonne National Laboratory News Release “Argonne scientists develop techniques for creating molecular movies” via KurzweilAI.net:

They may never win an Oscar, but scientists at the U.S. Department of Energy’s (DOE) Argonne National Laboratory have developed techniques for creating accurate movies of biological and chemical molecules, a feat only theorized up until now.

Biological and organic molecules in solution are far more complex than the standard crystalline structures of salt or metals since they are constantly moving and changing over time. These motions have not yet been seen directly, but scientists using the high-intensity X-rays at the Advanced Photon Source have measured images that are “blurred” by these motions and have used them to create more accurate movies of molecular motions.

Computer simulations are currently the only way to visualize molecular motions in solution, but researchers have not had a means to check the accuracy of these simulations for complex molecules. For the first time, scientists can see the movements first hand and compare them to their theoretical counterparts.

“The blurring that we see in our solution X-ray patterns are remarkably sensitive to the type of the molecular motion,” senior chemist David Tiede said. “For the first time, we are able to test the accuracy of the simulation and change it to fit data better. Without it, we had no way of knowing how accurate the models were.”

The Argonne news release includes animations of the motions of DNA and porphyrin molecules.
—Jim

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