Feeds

'Computer GEEKS' snatch NOBEL Prize for chemistry - without using chemicals

Balls and sticks? Bubbling beakers? Old hat

Application security programs and practises

Three chemists have been awarded the Nobel Prize in their field, not for arcane experiments with bubbling beakers but for writing software to make computers do all the hard work.

"In the 1970s, Martin Karplus, Michael Levitt and Arieh Warshel laid the foundation for the powerful programs that are used to understand and predict chemical processes," said the Swedish Royal Academy of Sciences in a statement announcing the award.

"Computer models mirroring real life have become crucial for most advances made in chemistry today."

What particularly impressed the Nobel committee was that the trio managed to simulate not only classic physical chemistry reactions but also quantum fluctuations in molecules inspired by chemical processes. This means chemists can try out their experiments on the computer before administering the end result to humans or animals for testing.

Warshel said that the idea of computer modeling of reactions came to him in 1975 but was hampered by the low power of computers at the time and resistance from the chemistry community. He told Reuters that his papers were frequently rejected by chemistry journals but that the trio persevered in developing and refining the software.

"I am a computer geek," said his colleague Michael Levitt. "That's not to say that I became a computational chemist in order to play with computers, but a large part of any creative activity is to feel that you're playing. All science is driven by passion; you have to feel that you just have to do it. You have to care about things other people don't care about."

In 1976 Warshel and Levitt showed that you could model both classical and quantum reactions on a computer but technical hurdles had to be overcome before the technique could be used properly. Now computer modeling is standard procedure and is used in everything from laboratory experiments to MRI scanners.

"It has revolutionized chemistry," Kersti Hermansson, professor in organic chemistry at Uppsala University, said of the computer modeling. "When you solve equations on the computer, you obtain information that is at such detail it is almost impossible to get it from any other method."

"You can really follow like a movie, in time and in space. This is fantastic detail ... You can solve problems, determine why things happen - energy problems, corrosion, chemical reactions, materials, why the properties are how they are and how you could improve them to design better materials." ®

Build a business case: developing custom apps

More from The Register

next story
Just TWO climate committee MPs contradict IPCC: The two with SCIENCE degrees
'Greenhouse effect is real, but as for the rest of it ...'
BEST BATTERY EVER: All lithium, all the time, plus a dash of carbon nano-stuff
We have found the Holy Grail (of batteries) - boffins
Asteroid's DINO KILLING SPREE just bad luck – boffins
Sauricide WASN'T inevitable, reckon scientists
Flamewars in SPAAACE: cooler fires hint at energy efficiency
Experiment aboard ISS shows we should all chill out for cleaner engines
The Sun took a day off last week and made NO sunspots
Someone needs to get that lazy star cooking again before things get cold around here
Boffins discuss AI space program at hush-hush IARPA confab
IBM, MIT, plenty of others invited to fill Uncle Sam's spy toolchest, but where's Google?
Famous 'Dish' radio telescope to be emptied in budget crisis: CSIRO
Radio astronomy suffering to protect Square Kilometre Array
prev story

Whitepapers

Implementing global e-invoicing with guaranteed legal certainty
Explaining the role local tax compliance plays in successful supply chain management and e-business and how leading global brands are addressing this.
Consolidation: The Foundation for IT Business Transformation
In this whitepaper learn how effective consolidation of IT and business resources can enable multiple, meaningful business benefits.
Application security programs and practises
Follow a few strategies and your organization can gain the full benefits of open source and the cloud without compromising the security of your applications.
How modern custom applications can spur business growth
Learn how to create, deploy and manage custom applications without consuming or expanding the need for scarce, expensive IT resources.
Securing Web Applications Made Simple and Scalable
Learn how automated security testing can provide a simple and scalable way to protect your web applications.