'Fingerprints' match simulations with reality

March 22, 2011
'Fingerprints' match simulations with reality
As a molecule jumps between structural states (below), it creates "dynamical fingerprints" (top).

A theoretical technique developed at DOE's Oak Ridge National Laboratory is bringing supercomputer simulations and experimental results closer together by identifying common "fingerprints."

ORNL's Jeremy Smith collaborated on devising a method — dynamical — that reconciles the different signals between experiments and computer simulations to strengthen analyses of molecules in motion.

"Experiments tend to produce relatively simple and smooth-looking signals, as they only 'see' a molecule's motions at low resolution," said Smith, who directs ORNL's Center for Molecular Biophysics and holds a Governor's Chair at the University of Tennessee. "In contrast, data from a supercomputer are complex and difficult to analyze, as the atoms move around in the simulation in a multitude of jumps, wiggles and jiggles. How to reconcile these different views of the same phenomenon has been a long-standing problem."

The new method solves the problem by calculating peaks within the simulated and experimental data, creating distinct "dynamical fingerprints." The technique can then link the two datasets.

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