Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

Visualizing the structures of molecules

05.12.2012
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 which are more effective and fewer side effects
“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.”
Associated links
http://www.tut.ac.jp/english/newsletter/features/index.html#sec1

Adarsh Sandhu | Research asia research news
Further information:
http://www.tut.ac.jp/english/newsletter/features/index.html#sec1
http://www.researchsea.com

More articles from Life Sciences:

nachricht Stiffness matters
22.02.2018 | Albert-Ludwigs-Universität Freiburg im Breisgau

nachricht Separate brain systems cooperate during learning, study finds
22.02.2018 | Brown University

All articles from Life Sciences >>>

The most recent press releases about innovation >>>

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

Im Focus: Developing reliable quantum computers

International research team makes important step on the path to solving certification problems

Quantum computers may one day solve algorithmic problems which even the biggest supercomputers today can’t manage. But how do you test a quantum computer to...

Im Focus: In best circles: First integrated circuit from self-assembled polymer

For the first time, a team of researchers at the Max-Planck Institute (MPI) for Polymer Research in Mainz, Germany, has succeeded in making an integrated circuit (IC) from just a monolayer of a semiconducting polymer via a bottom-up, self-assembly approach.

In the self-assembly process, the semiconducting polymer arranges itself into an ordered monolayer in a transistor. The transistors are binary switches used...

Im Focus: Demonstration of a single molecule piezoelectric effect

Breakthrough provides a new concept of the design of molecular motors, sensors and electricity generators at nanoscale

Researchers from the Institute of Organic Chemistry and Biochemistry of the CAS (IOCB Prague), Institute of Physics of the CAS (IP CAS) and Palacký University...

Im Focus: Hybrid optics bring color imaging using ultrathin metalenses into focus

For photographers and scientists, lenses are lifesavers. They reflect and refract light, making possible the imaging systems that drive discovery through the microscope and preserve history through cameras.

But today's glass-based lenses are bulky and resist miniaturization. Next-generation technologies, such as ultrathin cameras or tiny microscopes, require...

Im Focus: Stem cell divisions in the adult brain seen for the first time

Scientists from the University of Zurich have succeeded for the first time in tracking individual stem cells and their neuronal progeny over months within the intact adult brain. This study sheds light on how new neurons are produced throughout life.

The generation of new nerve cells was once thought to taper off at the end of embryonic development. However, recent research has shown that the adult brain...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

VideoLinks
Industry & Economy
Event News

2nd International Conference on High Temperature Shape Memory Alloys (HTSMAs)

15.02.2018 | Event News

Aachen DC Grid Summit 2018

13.02.2018 | Event News

How Global Climate Policy Can Learn from the Energy Transition

12.02.2018 | Event News

 
Latest News

Stiffness matters

22.02.2018 | Life Sciences

Magnetic field traces gas and dust swirling around supermassive black hole

22.02.2018 | Physics and Astronomy

First evidence of surprising ocean warming around Galápagos corals

22.02.2018 | Earth Sciences

VideoLinks
Science & Research
Overview of more VideoLinks >>>