Featured Research

from universities, journals, and other organizations

Getting Down To Basics -- New Technology Will Make It Possible

Date:
September 14, 2005
Source:
Pacific Northwest National Laboratory
Summary:
The goal is to produce large-scale, first-principle simulations of ion hydration and phosphoryl transfer signaling reactions--two fundamental processes that occur, respectively, in the environment and in the human body, but are little understood.

Modeling "weak" second (above, top) and third (above, bottom) hydrogen bonding interactions around highly charged ion in water at 320 Kelvin (images courtesy of Bylaska and Valiev, PNNL; Weare and Rustad, UCSD).

The goal is to produce large-scale, first-principle simulations of ionhydration andphosphoryl transfer signaling reactions--two fundamental processes thatoccur, respectively, in the environment and in the human body, but arelittle understood.

The processes themselves are not similar, however, and normally theywould not be discussed in the same conference let alone the samepresentation, yet they do share one thing in common: scale.

"This is as big as it gets in modeling," says John Weare, with500-plus atoms to be scrutinized in any one simulation. By contrast,projects undertaken a few years ago may have modeled 20 or 30 atoms ina simulation.

Advancements in computational capabilities have made suchmonumental tasks possible. The central idea, Weare continues, is that"real life is large" and thesemultiscale projects illustrate "what we can do now that we couldn't dobefore."

In addition to simulating complex behaviors with "many manyparticles," Weare's team devotes about 40 percent of its efforts todeveloping algorithms and code to be implemented on a new generation ofhigh-performance machines and architecture that is still on thehorizon.

"There's a new wind blowing in science," Weare reports. "Newequipment means new solutions are possible--we can get computers tosolve really hard chemical problems, and that's changed how we approachtheory. It's a different paradigm."

###

University of California, San Diego researcher John Weare will bepresenting his results at 1:30 p.m., Tuesday, Aug. 30. Weare conductedhis research as a user of the Environmental Molecular SciencesLaboratory of Pacific Northwest National Laboratory.


Story Source:

The above story is based on materials provided by Pacific Northwest National Laboratory. Note: Materials may be edited for content and length.


Cite This Page:

Pacific Northwest National Laboratory. "Getting Down To Basics -- New Technology Will Make It Possible." ScienceDaily. ScienceDaily, 14 September 2005. <www.sciencedaily.com/releases/2005/09/050911105950.htm>.
Pacific Northwest National Laboratory. (2005, September 14). Getting Down To Basics -- New Technology Will Make It Possible. ScienceDaily. Retrieved September 2, 2014 from www.sciencedaily.com/releases/2005/09/050911105950.htm
Pacific Northwest National Laboratory. "Getting Down To Basics -- New Technology Will Make It Possible." ScienceDaily. www.sciencedaily.com/releases/2005/09/050911105950.htm (accessed September 2, 2014).

Share This




More Matter & Energy News

Tuesday, September 2, 2014

Featured Research

from universities, journals, and other organizations


Featured Videos

from AP, Reuters, AFP, and other news services

Google Teases India Event, Possible Android One Reveal

Google Teases India Event, Possible Android One Reveal

Newsy (Sep. 1, 2014) Google has announced a Sept. 15 event in India during which they're expected to reveal their Android One phones. Video provided by Newsy
Powered by NewsLook.com
Australian Airlines Relax Phone Ban Too

Australian Airlines Relax Phone Ban Too

Reuters - Business Video Online (Aug. 26, 2014) Qantas and Virgin say passengers can use their smartphones and tablets throughout flights after a regulator relaxed a ban on electronic devices during take-off and landing. As Hayley Platt reports the move comes as the two domestic rivals are expected to post annual net losses later this week. Video provided by Reuters
Powered by NewsLook.com
Hurricane Marie Brings Big Waves to California Coast

Hurricane Marie Brings Big Waves to California Coast

Reuters - US Online Video (Aug. 26, 2014) Huge waves generated by Hurricane Marie hit the Southern California coast. Rough Cut (no reporter narration). Video provided by Reuters
Powered by NewsLook.com
Chinese Researchers Might Be Creating Supersonic Submarine

Chinese Researchers Might Be Creating Supersonic Submarine

Newsy (Aug. 26, 2014) Chinese researchers have expanded on Cold War-era tech and are closer to building a submarine that could reach the speed of sound. Video provided by Newsy
Powered by NewsLook.com

Search ScienceDaily

Number of stories in archives: 140,361

Find with keyword(s):
Enter a keyword or phrase to search ScienceDaily for related topics and research stories.

Save/Print:
Share:

Breaking News:
from the past week

In Other News

... from NewsDaily.com

Science News

Health News

Environment News

Technology News



Save/Print:
Share:

Free Subscriptions


Get the latest science news with ScienceDaily's free email newsletters, updated daily and weekly. Or view hourly updated newsfeeds in your RSS reader:

Get Social & Mobile


Keep up to date with the latest news from ScienceDaily via social networks and mobile apps:

Have Feedback?


Tell us what you think of ScienceDaily -- we welcome both positive and negative comments. Have any problems using the site? Questions?
Mobile: iPhone Android Web
Follow: Facebook Twitter Google+
Subscribe: RSS Feeds Email Newsletters
Latest Headlines Health & Medicine Mind & Brain Space & Time Matter & Energy Computers & Math Plants & Animals Earth & Climate Fossils & Ruins