Navigation Links
'Fingerprints' match molecular simulations with reality
Date:2/22/2011

OAK RIDGE, Tenn, 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."

ORNL's Jeremy Smith collaborated on devising a method -- dynamical fingerprints -- that reconciles the different signals between experiments and computer simulations to strengthen analyses of molecules in motion. The research will be published in the Proceedings of the National Academy of Sciences.

"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 simulation 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, conceived by Smith's former graduate student Frank Noe, now at the Free University of Berlin, can then link the two datasets.

Supercomputer simulations and modeling capabilities can add a layer of complexity missing from many types of molecular experiments.

"When we started the research, we had hoped to find a way to use computer simulation to tell us which molecular motions the experiment actually sees," Smith said. "When we were finished we got much more -- a method that could also tell us which other experiments should be done to see all the other motions present in the simulation. This method should allow major facilities like the ORNL's Spallation Neutron Source to be used more efficiently."

Combining the power of simulations and experiments will help researchers tackle scientific challenges in areas like biofuels, drug development, materials design and fundamental biological processes, which require a thorough understanding of how molecules move and interact.

"Many important things in science depend on atoms and molecules moving," Smith said. "We want to create movies of molecules in motion and check experimentally if these motions are actually happening."

View a supercomputer simulation of a protein in motion here: http://www.ornl.gov/ornlhome/hg_mer.htm

"The aim is to seamlessly integrate supercomputing with the Spallation Neutron Source so as to make full use of the major facilities we have here at ORNL for bioenergy and materials science development," Smith said.


'/>"/>

Contact: Morgan McCorkle
mccorkleml@ornl.gov
865-574-7308
DOE/Oak Ridge National Laboratory
Source:Eurekalert

Related biology news :

1. MegaMatcher Accelerator 3.0 for Rapid Biometric Identification Matches Up to 200 Million Irises or 100 Million Fingerprints Per Second
2. Metabolic fingerprints offer fresh clues and a new path toward personalized medicine
3. Urban myth disproved: Fingerprints do not improve grip friction
4. Molecular fingerprints point the way to earlier cancer diagnosis and more targeted treatment
5. New MegaMatcher 4.0 from Neurotechnology Integrates Fingerprint, Iris, Facial and Palmprint Biometrics In One High-Performance SDK
6. War, plague no match for deforestation in driving CO2 buildup
7. New MegaMatcher 4.0 from Neurotechnology Integrates Fingerprint, Iris, Facial and Palmprint Biometrics In One High-Performance SDK
8. Study shows real partners are no match for ideal mate
9. To a mosquito, matchmaking means singing in perfect harmony
10. New VeriLook 4.0 for Biometric Facial Recognition and MegaMatcher 3.1 for Multi-biometric Applications Are Now Available
11. Gene mismatch influences success of bone marrow transplants
Post Your Comments:
*Name:
*Comment:
*Email:
(Date:3/15/2016)... 2016 --> --> ... Market Research "Digital Door Lock Systems Market - Global Industry ... the global digital door lock systems market in terms of ... is forecast to grow at a CAGR of 31.8% during ... medium enterprises (MSMEs) across the world and high industrial activity ...
(Date:3/14/2016)... March 14, 2016 NXTD ) ("NXT-ID" ... commerce market, announces the airing of a new series of ... week of March 21 st .  The commercials will air ... popular Squawk on the Street show. --> NXTD ... growing mobile commerce market, announces the airing of a new ...
(Date:3/11/2016)... http://www.apimages.com ) - --> http://www.apimages.com ) - ... ( http://www.apimages.com ) - Germany . The ... refugee identity cards. DERMALOG will be unveiling this device, and a ... next week.   --> Germany . ... new refugee identity cards. DERMALOG will be unveiling this device, and ...
Breaking Biology News(10 mins):
(Date:5/27/2016)... YORK , May 27, 2016 ... but investors playing in this space know that volatility is ... morning,s featured companies on ActiveWallSt.com: Synta Pharmaceuticals Corp. (NASDAQ: ... ), Lpath Inc. (NASDAQ: LPTN ), and Heat ... and gain access to the technical alerts for these stocks ...
(Date:5/26/2016)... , May 26, 2016 Despite ... see value in this space. Today,s pre-market research on ActiveWallSt.com ... Radius Health Inc. (NASDAQ: RDUS ), Cerus Corp. ... ARWR ), and Five Prime Therapeutics Inc. (NASDAQ: ... technical briefings at: http://www.activewallst.com/ ...
(Date:5/25/2016)... ... 2016 , ... Lajollacooks4u has become a rising hotspot for specialized team building ... top attractions. Fortune 500 companies, such as Illumina, Hewlett-Packard, Qualcomm and Elsevier, have ... experience. , Each event kicks off with an olive oil and salt-tasting competition. ...
(Date:5/25/2016)... ... May 25, 2016 , ... The ... by the Office of the National Coordinator for Health IT (ONC) outlining a ... clinically relevant data were available when and where it was needed. The organization ...
Breaking Biology Technology: