Featured Research

from universities, journals, and other organizations

Visualizing the structures of molecules

Date:
December 5, 2012
Source:
Toyohashi University of Technology
Summary:
Scientists have developed high performance molecular simulation tools to study the 3D arrangement of molecules, enabling better design of medicinal and agricultural drugs.

Hitoshi Goto.
Credit: Image courtesy of Toyohashi University of Technology

Hitoshi Goto and colleagues have developed high performance molecular simulation tools to study the 3D arrangement of molecules, enabling better design of medicinal and agricultural drugs.

Related Articles


"We've developed high performance molecular simulation tools and a graphical user interface for researchers to study the conformation -- the three-dimensional structural arrangement of molecules, and this is enabling us to design medicinal and agricultural drugs that are more effective and have fewer side-effects," says Goto. The tool-set has been commercialized under the brand name CONFLEX/BARISTA, for which Goto wrote the algorithms.

He explains that CONFLEX, together with its graphical user interface BARISTA, enables researchers to visualize the possible spatial arrangements of atoms in a molecule and therefore more easily study their chemically important (energetically stable) molecular formations. This in turn can reveal how a particular arrangement or conformation influences a molecule's chemical behavior. For instance, HIV inhibitors can be better understood and studied with the aid of 3-D graphical representations provided by the software.

Another area of Goto's research involves the development of methods to predict crystal structures in instances of molecular structures having more than one crystalline form: a phenomenon known as polymorphism.

"When a molecule can be crystallized with different packing forms, a part of the grown crystal may show unexpected physical, chemical and biological (medicinal) properties," says Goto. For instance, a second crystal structure of aspirin has recently been discovered, which is slightly different to the commonly known standard structure. Goto's crystal simulation technology can be used to calculate the energies bound up in such a polymorphic structure, an understanding that can help research chemists predict its medicinal effects.

CONFLEX is currently available at version 6. Goto and his lab co-workers have been working on new algorithms that will help researchers search for new crystal structures, an endeavor that normally requires the use of expensive X-ray equipment. "This function will be available in a few months in version 7 of CONFLEX," says Goto. "Developing these algorithms is very complex and time consuming. In fact, I've been working on them for over a decade, for it's involved a lot of trial and error. So I'm pleased this feature is now ready to be distributed."


Story Source:

The above story is based on materials provided by Toyohashi University of Technology. Note: Materials may be edited for content and length.


Cite This Page:

Toyohashi University of Technology. "Visualizing the structures of molecules." ScienceDaily. ScienceDaily, 5 December 2012. <www.sciencedaily.com/releases/2012/12/121205082639.htm>.
Toyohashi University of Technology. (2012, December 5). Visualizing the structures of molecules. ScienceDaily. Retrieved October 30, 2014 from www.sciencedaily.com/releases/2012/12/121205082639.htm
Toyohashi University of Technology. "Visualizing the structures of molecules." ScienceDaily. www.sciencedaily.com/releases/2012/12/121205082639.htm (accessed October 30, 2014).

Share This



More Matter & Energy News

Thursday, October 30, 2014

Featured Research

from universities, journals, and other organizations


Featured Videos

from AP, Reuters, AFP, and other news services

Mind-Controlled Prosthetic Arm Restores Amputee Dexterity

Mind-Controlled Prosthetic Arm Restores Amputee Dexterity

Reuters - Innovations Video Online (Oct. 29, 2014) A Swedish amputee who became the first person to ever receive a brain controlled prosthetic arm is able to manipulate and handle delicate objects with an unprecedented level of dexterity. The device is connected directly to his bone, nerves and muscles, giving him the ability to control it with his thoughts. Matthew Stock reports. Video provided by Reuters
Powered by NewsLook.com
Robots Get Funky on the Dance Floor

Robots Get Funky on the Dance Floor

AP (Oct. 29, 2014) Dancing, spinning and fighting robots are showing off their agility at "Robocomp" in Krakow. (Oct. 29) Video provided by AP
Powered by NewsLook.com
Saharan Solar Project to Power Europe

Saharan Solar Project to Power Europe

Reuters - Business Video Online (Oct. 29, 2014) A solar energy project in the Tunisian Sahara aims to generate enough clean energy by 2018 to power two million European homes. Matt Stock reports. Video provided by Reuters
Powered by NewsLook.com
Lowe's Testing Robot Sales Assistants in California Store

Lowe's Testing Robot Sales Assistants in California Store

Buzz60 (Oct. 29, 2014) Lowe’s is testing out what it’s describing as a robotic shopping assistant in one of its Orchard Supply Hardware Stores in California. Jen Markham explains. Video provided by Buzz60
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:

Strange & Offbeat Stories


Space & Time

Matter & Energy

Computers & Math

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