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

EUGENE, Ore. -- (Sept. 21, 2011) -- University of Oregon researchers have devised a mathematically rich analytic approach to account for often-missing thermodynamic and molecular parameters in molecular dynamic simulations.

The new approach, which returns atomistic-level data into the time frame of the macroscopic world, is detailed in a paper appearing online ahead of regular publication in the journal Physical Review E. The method is all about timing, says Marina G. Guenza, professor of theoretical physical chemistry, and may help reduce trial-and-error experimentation required in manufacturing when such information is missing.

Molecular dynamic simulations are indispensable tools -- a natural partner of experiments and theory -- that help scientists understand the properties of new materials and processes by providing a view at the resolution of atoms. Simulations expedite the development of new materials by showing how those with a specific atomistic structure behave in various conditions, for example when they are strained or frozen.

Simulations of polymers and biological systems have been used since the 1990s. That effort has focused on the short-time motion of macromolecules described in atomistic detail, which, in addition to plastics and glasses, also applies to DNA and proteins, Guenza said.

However, modelers remove critical pieces of information, such as atom-level activity, to scale back simulations to cover only generic components and access longer times in an accessible simulation run. This technique provides helpful but incomplete data about behavioral responses, Guenza said. Simulations in which atomistic information is withheld are called coarse-grained models.

"These are big molecules," she said. "They move slowly. It is difficult to set up a simulation where the atomistic definition is included and still be able to see things happen on the long time scale, which can be really important.
'/>"/>

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

Page: 1 2 3

Related biology technology :

1. Catching the lightwave: Nano-mechanical sensors wired by photonics
2. Global Molecular Cytogenetics Industry
3. ImaginAb, Inc. Announces Formation of Singapore Subsidiary, ImaginAb Molecular Imaging Pte Ltd.
4. Amsterdam Molecular Therapeutics Licenses Additional Novel Gene Therapy Vectors from National Institutes of Health
5. Amsterdam Molecular Therapeutics Reports Half-Year Results 2011
6. Chemists create molecular polyhedron -- and potential to enhance industrial and consumer products
7. Molecular Detection Inc. and Eldan Electronic Instruments Announce Distribution Agreement for Detect-Ready® MRSA Panel in Israel
8. Nanotech: injections or sampling? New molecular syringes under testing
9. Molecular Devices Enables Intuitive Functionality at Your Fingertips on the Apple iPad with the Latest SoftMax Pro Software
10. Amsterdam Molecular Therapeutics Files Glybera® European Marketing Application for Re-examination
11. Amsterdam Molecular Therapeutics Appoints Dr. Carlos R. Camozzi as Chief Medical Officer
Post Your Comments:
*Name:
*Comment:
*Email:
Related Image:
Catching molecular motion at just the right time
(Date:1/22/2015)... Selexis SA, a serial innovation company with ... used for drug discovery to commercial manufacturing, announced today ... Next-Generation Sequencing (NGS) data packages. The NGS analysis ... ensuring the integrity of the gene, validation of the ...
(Date:1/22/2015)... DIEGO , Jan. 22, 2015   Cypher ... and Sequenom, Inc. (NASDAQ: SQNM ), ... development agreement for next generation noninvasive prenatal tests ... genome interpretation technology, called Mantis™, to advance analysis ...
(Date:1/22/2015)... N.J. , Jan. 22, 2015  Derma Sciences, ... regeneration company focused on advanced wound care, announces ... placental tissues, have been added to the Premier, ... increases the opportunity for the AMNIOEXCEL® and AMNIOMATRIX® ...
(Date:12/24/2014)... and NEW YORK , Dec. 24, ... company advancing patient care in critical areas, announced the closing ... stock, and warrants to purchase up to an aggregate 3,500,000 ... per share and $.01 per warrant.  The warrants have a ...
Breaking Biology Technology:Selexis Generated Research Cell Banks Now Fully Sequenced Using Next-Generation Sequencing 2Cypher Genomics and Sequenom Announce Development Agreement 2Cypher Genomics and Sequenom Announce Development Agreement 3Cypher Genomics and Sequenom Announce Development Agreement 4Derma Sciences Expands Access of its AMNIOTIC TISSUE Product Line with New Premier, Inc. Agreement 2Derma Sciences Expands Access of its AMNIOTIC TISSUE Product Line with New Premier, Inc. Agreement 3Derma Sciences Expands Access of its AMNIOTIC TISSUE Product Line with New Premier, Inc. Agreement 4Derma Sciences Expands Access of its AMNIOTIC TISSUE Product Line with New Premier, Inc. Agreement 5PlasmaTech Biopharmaceuticals, Inc. Announces Closing of Public Offering 2PlasmaTech Biopharmaceuticals, Inc. Announces Closing of Public Offering 3
... 2011 Psoriasis is a persistent, long-lasting chronic skin ... more than 125 million individuals.  For some, it is ... On a continuing quest to find more effective ... Journal of Investigative Dermatology reported that the ...
... 14, 2011 Merriman Capital, ... (NASDAQ: MERR ), today announced that it ... Circadian Technologies Limited (ASX: CIR; OTCQX: CKDXY) as it ... http://photos.prnewswire.com/prnh/20100914/SF64919LOGO ) Circadian is an Australian biotechnology ...
... June 14, 2011 OncoSec Medical Inc. (OTCBB: ... to treat solid tumor cancers, announced today two ... the clinical operations of OncoSec,s ElectroOncology therapies. ... Dhillon, OncoSec,s President and CEO, said, "OncoSec has ...
Cached Biology Technology:Actinobac Biomed, Inc. Demonstrates In Vivo Efficacy for Psoriasis Treatment 2Merriman Capital Announces Sponsorship of Circadian Technologies on OTCQX 2Merriman Capital Announces Sponsorship of Circadian Technologies on OTCQX 3OncoSec Announces Clinical Leadership Appointments 2OncoSec Announces Clinical Leadership Appointments 3OncoSec Announces Clinical Leadership Appointments 4
(Date:1/22/2015)... TORONTO , Jan. 13, 2015 /PRNewswire/ - Today, FindBiometrics, the ... announced the launch of its new website design. ... in its infancy", says Peter O,Neill , founder and ... ever, the industry needs involvement from the key players on ...
(Date:1/22/2015)... WINSTON-SALEM, N.C. , Jan. 16, 2015  A man-made ... working memory and other mental capabilities in adults with ... a pilot study led by researchers at Wake Forest ... 60 adults diagnosed with amnesic mild cognitive impairment (MCI) ...
(Date:1/22/2015)... , January 22, 2015 , ... year  The European Patent Office to present a video ... British nominations to be featured: Christofer Toumazou and ... former finalists and winners of the Award   Starting ...
Breaking Biology News(10 mins):Identity Industry Leading Publication Debuts New Look As Biometrics Hit Mainstream 2Nasal Spray with Insulin Equivalent Shows Promise as Treatment for Adults with Mild Cognitive Impairment, Alzheimer's Dementia 2Nasal Spray with Insulin Equivalent Shows Promise as Treatment for Adults with Mild Cognitive Impairment, Alzheimer's Dementia 3Ten Years of the European Inventor Award: A Retrospective Look at the Inventors and Ideas That Have Changed Our Lives 2Ten Years of the European Inventor Award: A Retrospective Look at the Inventors and Ideas That Have Changed Our Lives 3
... a river to replace lost sediments won,t likely cool the ... protect fish from thermal pollution, according to a U.S. Forest ... in the June 2011 issue of Science Findings, a monthly ... interplay between sub-surface water flow and temperature in large rivers ...
... of nature,s surprising "building materials." Pound-for-pound it,s stronger ... U.S. Department of Energy,s Ames Laboratory have identified the ... important role citrate plays, work that may help science ... as osteoporosis. Using nuclear magnetic resonance (NMR) spectroscopy, ...
... toying with the idea of designing biological molecules that ... Pennsylvania researchers have developed a way to form these ... more important, have developed a new microscope technique that ... devices. The research was conducted by Dawn Bonnell, ...
Cached Biology News:'Thermal pollution' in rivers not fully mediated by gravel augmentation 2Citrate key in bone's nanostructure 2Citrate key in bone's nanostructure 3Penn researchers develop biological circuit components, new microscope technique for measuring them 2Penn researchers develop biological circuit components, new microscope technique for measuring them 3
5(S)-HETE-d8 is used as an internal standard for the quantification of 5(S)-HETE by stable isotope dilution mass spectrometry....
...
All-in-one mix, removes primers and dNTPs from PCR product for following direct sequencing...
...
Biology Products: