'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.

Explore further: 'Fingerprints' match molecular simulations with reality

Related Stories

'Fingerprints' match molecular simulations with reality

February 22, 2011

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

Powerful supercomputer peers into the origin of life

October 4, 2010

(PhysOrg.com) -- Supercomputer simulations at the Department of Energy's Oak Ridge National Laboratory are helping scientists unravel how nucleic acids could have contributed to the origins of life.

ORNL Jaguar supercomputer surpasses 50 teraflops

August 25, 2006

An upgrade to the Cray XT3 supercomputer at Oak Ridge National Laboratory, the most powerful supercomputer available for general scientific research in the United States, has increased the system's computing power to 54 teraflops, ...

Study: Forest productivity hiked by CO2

December 9, 2005

An Oak Ridge National Laboratory study in Tennessee suggests forest productivity may be significantly greater in an atmosphere enriched with carbon dioxide.

ORNL, Princeton partners in five-year fusion project

September 14, 2005

Knowledge gained by Oak Ridge National Laboratory researchers and colleagues through an initiative to begin this fall could answer several long-standing questions and give the United States a competitive edge in the design ...

Recommended for you

Quantum data takes a ride on sound waves

September 22, 2017

Yale scientists have created a simple-to-produce device that uses sound waves to store quantum information and convert it from one form to another, all inside a single, integrated chip.

A way to measure and control phonons

September 22, 2017

(Phys.org)—A team of researchers with the University of Vienna in Austria and Delft University of Technology in the Netherlands has developed a technique using photons for controlling and measuring phonons. In their paper ...

Gravitational waves may oscillate, just like neutrinos

September 21, 2017

(Phys.org)—Using data from the first-ever gravitational waves detected last year, along with a theoretical analysis, physicists have shown that gravitational waves may oscillate between two different forms called "g" and ...

Detecting cosmic rays from a galaxy far, far away

September 21, 2017

In an article published today in the journal Science, the Pierre Auger Collaboration has definitively answered the question of whether cosmic particles from outside the Milky Way Galaxy. The article, titled "Observation of ...

0 comments

Please sign in to add a comment. Registration is free, and takes less than a minute. Read more

Click here to reset your password.
Sign in to get notified via email when new comments are made.