Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

Computer simulation and lab synthesis sift through vast universe of possible molecules for the best

03.03.2006


Duke University theoretical chemists are investigating a new computer method that could help scientists identify the best molecules for drugs, electronic devices or an array of other uses. Their method would address the "daunting" fact that "that there aren’t enough atoms in the universe to make all the reasonable-sized molecules that could be made," said Duke chemistry professor David Beratan.



In an article published in the Friday. Feb. 17, 2006 online issue of the Journal of the American Chemical Society (JACS), Beratan, fellow chemistry professor Weitao Yang and two post doctoral associates proposed a computer-assisted way to find novel and superior materials.

Their technique -- for which they are seeking a patent and recently received renewed federal exploratory funding -- focuses on a certain universal property of molecules. This property, called a "linear combination of atomic potentials" (LCAP), is applicable to all molecules.


LCAP, whose use in simulating and characterizing molecular behavior was pioneered by Yang’s research team at Duke, accounts for energy relationships between electrons and associated nuclei in the atoms making up all possible molecules.

The JACS article’s authors wrote that using LCAP would enable targeted searches for the best molecules exhibiting various key chemical or physical properties. Those searches would quickly sort through all the possible molecular building blocks assembled within a computer-calculated "space" containing the multitude of possible molecules, according to the researchers. The best, or "optimal," candidates for a given use would emerge through a computed process of accepting or rejecting various building block combinations.

The mathematics of this process can also be envisioned graphically as bringing order to a huge jumbled surface that represents the properties of all possible molecules, Beratan and Yang said. On the more-ordered landscape their calculations allow the best choices to extend above the rest, like the computer equivalent of the perfectly symmetrical Mt. Fuji.

"So for one such application, the ’peak’ might be the perfect drug from the standpoint of binding to a protein, Beratan explained. "Down in the ’basin’ would be other molecules that are average to poor from the standpoint of that application. And for each application there would be a different Mt. Fuji at a different location in this space," he said.

"The purposeful design of molecules with optimized properties is daunting because the number of accessible stable candidate molecules is immense," wrote Beratan, fellow chemistry professor Yang and research associates Mingliang Wang and Xiangqian Hu in the JACS paper.

"Each molecule is unique in structure and properties, and no set of continuous variables categorizes properties in the molecular space," their research paper said. "We introduce an approach that ’smooths out’ the chemical properties in the space of discrete target structures and thus facilitate property optimization."

In their JACS paper, the Duke researchers wrote that LCAP "continuously links all possible molecules." As a result, it could be used "as a scheme to build up libraries of chemical potential functions that can be ’snapped together’ to build the analytically exact electron-nuclear attraction potential for a whole molecule to put together from the chemical groups."

Beratan will also describe the work in a presentation at about 3:30 p.m. on Tuesday, March 28, 2006, in Room B304 of the Georgia World Congress Center during a national meeting of the American Chemical Society in Atlanta. That talk will be part of a symposium organized by Yang.

The research is supported by a Defense Advance Research Project Agency (DARPA) "grand challenge" initiative seeking radically new approaches to speed searches for the most favorable chemical compounds, Beratan and Yang said.

Initial Phase I funding by the Defense Advanced Research Projects Agency (DARPA) enabled the researchers to demonstrate the technique’s feasibility. Phase II funding, to begin in March 2006, will support further exploratory computational work as well as laboratory syntheses to verify theory. If successful, those pilot efforts could lead to new kinds of devices that use light and electricity for telecommunications, they said.

Candidate top molecules that Beratan’s and Yang’s theoretical group identifies through simulation will be synthesized in the laboratory of collaborators at the University of Pennsylvania. Investigators at the University of Leuven in Belgium will then evaluate those materials’ characteristics.

According to Beratan, present-day "rational" discovery processes that identify new molecules by making small structural changes to previous ones can get "lost" in the huge space of molecular possibilities.

"For instance, all the current molecules related to aspirin may be in one place, while all the Tylenol-like molecules are in a separate cluster," he said. "Meanwhile, maybe the best possible drug of that type may be undiscovered somewhere else with a chemistry that’s quantitatively different from known molecules.

"If we just make small chemical modifications to known themes, we’ll never discover that molecule."

Monte Basgall | EurekAlert!
Further information:
http://www.duke.edu

More articles from Life Sciences:

nachricht Researchers identify potentially druggable mutant p53 proteins that promote cancer growth
09.12.2016 | Cold Spring Harbor Laboratory

nachricht Plant-based substance boosts eyelash growth
09.12.2016 | Fraunhofer-Institut für Angewandte Polymerforschung IAP

All articles from Life Sciences >>>

The most recent press releases about innovation >>>

Die letzten 5 Focus-News des innovations-reports im Überblick:

Im Focus: Electron highway inside crystal

Physicists of the University of Würzburg have made an astonishing discovery in a specific type of topological insulators. The effect is due to the structure of the materials used. The researchers have now published their work in the journal Science.

Topological insulators are currently the hot topic in physics according to the newspaper Neue Zürcher Zeitung. Only a few weeks ago, their importance was...

Im Focus: Significantly more productivity in USP lasers

In recent years, lasers with ultrashort pulses (USP) down to the femtosecond range have become established on an industrial scale. They could advance some applications with the much-lauded “cold ablation” – if that meant they would then achieve more throughput. A new generation of process engineering that will address this issue in particular will be discussed at the “4th UKP Workshop – Ultrafast Laser Technology” in April 2017.

Even back in the 1990s, scientists were comparing materials processing with nanosecond, picosecond and femtosesecond pulses. The result was surprising:...

Im Focus: Shape matters when light meets atom

Mapping the interaction of a single atom with a single photon may inform design of quantum devices

Have you ever wondered how you see the world? Vision is about photons of light, which are packets of energy, interacting with the atoms or molecules in what...

Im Focus: Novel silicon etching technique crafts 3-D gradient refractive index micro-optics

A multi-institutional research collaboration has created a novel approach for fabricating three-dimensional micro-optics through the shape-defined formation of porous silicon (PSi), with broad impacts in integrated optoelectronics, imaging, and photovoltaics.

Working with colleagues at Stanford and The Dow Chemical Company, researchers at the University of Illinois at Urbana-Champaign fabricated 3-D birefringent...

Im Focus: Quantum Particles Form Droplets

In experiments with magnetic atoms conducted at extremely low temperatures, scientists have demonstrated a unique phase of matter: The atoms form a new type of quantum liquid or quantum droplet state. These so called quantum droplets may preserve their form in absence of external confinement because of quantum effects. The joint team of experimental physicists from Innsbruck and theoretical physicists from Hannover report on their findings in the journal Physical Review X.

“Our Quantum droplets are in the gas phase but they still drop like a rock,” explains experimental physicist Francesca Ferlaino when talking about the...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

Event News

ICTM Conference 2017: Production technology for turbomachine manufacturing of the future

16.11.2016 | Event News

Innovation Day Laser Technology – Laser Additive Manufacturing

01.11.2016 | Event News

#IC2S2: When Social Science meets Computer Science - GESIS will host the IC2S2 conference 2017

14.10.2016 | Event News

 
Latest News

Researchers identify potentially druggable mutant p53 proteins that promote cancer growth

09.12.2016 | Life Sciences

Scientists produce a new roadmap for guiding development & conservation in the Amazon

09.12.2016 | Ecology, The Environment and Conservation

Satellites, airport visibility readings shed light on troops' exposure to air pollution

09.12.2016 | Health and Medicine

VideoLinks
B2B-VideoLinks
More VideoLinks >>>