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Catching molecular motion at just the right time
Date:9/21/2011

method works pretty well. No one else has been able to do this with a theoretical solution."

The method, the authors wrote, is different from others currently in use, because it is analytical rather than numerical. It removes the need for separate, time-consuming atomistic simulations to account for missing information obtained from coarse-grained simulations.

"Parameters can be varied for different systems, depending on the molecule size, density and temperature," Lyubimov said. "You can make realistic predictions for the type of material you want to study, at much less expense. You don't have to know all of the details, but you do need a certain number of parameters based on the chemical structure that you want to study."


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Contact: Jim Barlow
jebarlow@uoregon.edu
541-346-3481
University of Oregon
Source:Eurekalert  

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