'Fingerprints' match simulations with reality

Mar 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: IHEP in China has ambitions for Higgs factory

add to favorites email to friend print save as pdf

Related Stories

'Fingerprints' match molecular simulations with reality

Feb 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

Oct 04, 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

Aug 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 ...

Study: Forest productivity hiked by CO2

Dec 09, 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

Sep 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

IHEP in China has ambitions for Higgs factory

10 hours ago

Who will lay claim to having the world's largest particle smasher?. Could China become the collider capital of the world? Questions tease answers, following a news story in Nature on Tuesday. Proposals for ...

The physics of lead guitar playing

12 hours ago

String bends, tapping, vibrato and whammy bars are all techniques that add to the distinctiveness of a lead guitarist's sound, whether it's Clapton, Hendrix, or BB King.

The birth of topological spintronics

13 hours ago

The discovery of a new material combination that could lead to a more efficient approach to computer memory and logic will be described in the journal Nature on July 24, 2014. The research, led by Penn S ...

The electric slide dance of DNA knots

16 hours ago

DNA has the nasty habit of getting tangled and forming knots. Scientists study these knots to understand their function and learn how to disentangle them (e.g. useful for gene sequencing techniques). Cristian ...

User comments : 0