Featured Research

from universities, journals, and other organizations

Major Advance In Crystal Structure Prediction

Date:
December 2, 2007
Source:
University of Bradford
Summary:
Scientists have achieved a significant advance in the prediction of the crystal structures of small organic molecules. In a recent blind test in crystal structure prediction they correctly predicted the crystal structures of all four blind test compounds using computational methods without any experimental input. The ability to predict crystal structures could revolutionize the design of materials with novel properties.

Dr. Marcus Neumann of Avant-garde Materials Simulation (AMS) in Paris has achieved a major advance in the prediction of the crystal structures of small organic molecules as part of an international scientific event.

He collaborated with researchers Drs. Frank Leusen and John Kendrick from the Institute of Pharmaceutical Innovation (IPI) at the University of Bradford, who applied AMS technology in the Blind Test in Crystal Structure Prediction, organised by the University of Cambridge and hosted by the Cambridge Crystallographic Data Centre (CCDC).

The three researchers have met the challenge by correctly predicting the crystal structures of all four Blind Test compounds using computational methods without any experimental input.

Crystal structures describe the periodically repeating arrangement of molecules in a material and determine many of a material’s properties, such as solubility, dissolution rate, hardness, colour and external shape. The ability to predict crystal structures could revolutionise the design of materials with novel properties.

In particular, the pharmaceutical industry would benefit from reliable methods of crystal structure prediction because pharmaceutical molecules are prone to crystallise in more than one crystal structure (or polymorph), depending on the conditions under which the molecule is crystallised. The specific polymorph that goes into a formulation must be strictly controlled to ensure consistency of delivery to the patient.

The team applied a new computer program, GRACE, recently developed by Avant-garde Materials Simulation, and predicted the crystal structures of all four test compounds correctly. Their results are a significant improvement over the outcome of previous Blind Tests. The other 14 participants in the event also achieved an improvement in the number of correctly predicted crystal structures, although no other participant correctly predicted all four crystal structures.

Dr Marcus Neumann, author of computer program GRACE for crystal structure prediction and Director of AMS, said: “Obviously we are delighted with these results but there is still plenty of room for improvements. Over the next few years the range of applicability will gradually extend towards more and more complex compounds such as highly flexible molecules, solvates and salts.”

Many approaches to the problem have been developed and these have been evaluated over the years in the Blind Tests. The research groups who had been developing methods for predicting crystal structures in the latest test were challenged to predict four recently determined crystal structures given only the chemical diagram of the molecules and conditions of crystallisation, with three predictions allowed per crystal.

The results of previous blind tests, in 1999, 2001 and 2004, demonstrated that the crystal structures of small organic molecules are hard to predict. The rates of success were low and no one method was consistently successful over the range of types of molecules studied.

Dr Graeme Day of the University of Cambridge, who co-ordinated this year’s challenge, said: “The results of this year’s test reflect significant development over the past few years. Things looked much less encouraging last time we held a blind test, but crystal structure prediction can now be seen as a real tool to be used alongside experimental studies, when designing new materials or developing a pharmaceutical molecule.”

Dr John Kendrick, Senior Researcher at the Institute of Pharmaceutical Innovation at the University of Bradford, said: “Having proven that the crystal structures of small organic compounds can be predicted reliably, we now face the challenge of predicting the relative stability of polymorphs as a function of crystallisation conditions to really capture the effect of temperature and solvent.”


Story Source:

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


Cite This Page:

University of Bradford. "Major Advance In Crystal Structure Prediction." ScienceDaily. ScienceDaily, 2 December 2007. <www.sciencedaily.com/releases/2007/11/071130195545.htm>.
University of Bradford. (2007, December 2). Major Advance In Crystal Structure Prediction. ScienceDaily. Retrieved September 23, 2014 from www.sciencedaily.com/releases/2007/11/071130195545.htm
University of Bradford. "Major Advance In Crystal Structure Prediction." ScienceDaily. www.sciencedaily.com/releases/2007/11/071130195545.htm (accessed September 23, 2014).

Share This



More Matter & Energy News

Tuesday, September 23, 2014

Featured Research

from universities, journals, and other organizations


Featured Videos

from AP, Reuters, AFP, and other news services

Company Copies Keys From Photos

Company Copies Keys From Photos

Newsy (Sep. 22, 2014) A new company allows customers to make copies of keys by simply uploading a couple of photos. But could it also be great for thieves? Video provided by Newsy
Powered by NewsLook.com
Rockefeller Oil Heirs Switching To Clean Energy

Rockefeller Oil Heirs Switching To Clean Energy

Newsy (Sep. 22, 2014) The Rockefellers — heirs to an oil fortune that made the family name a symbol of American wealth — are switching from fossil fuels to clean energy. Video provided by Newsy
Powered by NewsLook.com
Raw: SpaceX Rocket Carries 3-D Printer to Space

Raw: SpaceX Rocket Carries 3-D Printer to Space

AP (Sep. 22, 2014) A SpaceX Rocket launched from Cape Canaveral, carrying a custom-built 3-D printer into space. NASA envisions astronauts one day using the printer to make their own spare parts. (Sept. 22) Video provided by AP
Powered by NewsLook.com
Inside London's Massive Sewer Tunnel Project

Inside London's Massive Sewer Tunnel Project

AP (Sep. 22, 2014) Billions of dollars are being spent on a massive super sewer to take away London's vast output of waste, which is endangering the River Thames. (Sept. 22) Video provided by AP
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