Computer And Technology News: Nobel Prize for chemical reactions in cyberspace

Wednesday, October 9, 2013

Nobel Prize for chemical reactions in cyberspace - THE WORLD

The Nobel Prize in Chemistry honors this year works by three U.S. researchers, who have laid the foundation for computer programs which chemical processes are understood and predicted. From Wolfgang W. Merkel

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chemistry is a little abstract and visual science basically. What’s going on at the level of atoms on, is not directly observable. The structures are too small and too fast to run from the sub-processes of a chemical reaction. The sub-steps, such as the repositioning of electrons and bonds last only a fraction of a thousandth of a second.

addition, a variety of attractive and repulsive forces between the atoms of a molecule exists. At this level of atoms, atomic nuclei and the electrons umschwirrenden they do not govern the laws of classical physics, as we know since the time of Newton, but quantum physics. Which has completely different rules that contradict human intuition often.

who wants to understand the processes of chemistry good, must pass through both: the classical and quantum physics. That works, is the merit of this year’s Nobel Prize for Chemistry. The Royal Swedish Academy of Sciences honors the U.S. researchers Martin Karplus (83), Michael Levitt (66) and Arieh Warshel (73).

both worlds together in the computer

The researchers have managed to combine both worlds in the computer and to model chemical reactions. The chemistry thereby shifted from classical chemistry laboratory partially in powerful computers. The award is valued at eight million Swedish kronor, equivalent, 916.000 euros.

All three laureates are not Native Americans. Show their careers, like the United States to exercise a great attraction for top scientists. Not just the Native Americans are the ones who protect the country number 1 in the international scientific community, but rather the Austrian-born, South Africans, Israelis -., Or Germans, Indians and Chinese

The award is also welcomed in Germany. “You have the absolutely deserved,” Helmut Grubmüller, said director at the Max Planck Institute for Biophysical Chemistry in Göttingen. “They are excited by science, live for science. There are three great guys.”

chemists enormously expanded the horizon

Karplus, Levitt and Warshel have expanded the horizons of chemists enormously. Is constructed as a large molecule, such as an enzyme in an organism, which has the form of this molecule, and how it reacts with body tissues, which a long time to calculate hardly. The chemistry in the test tube was therefore long been a science, often based on trial and error.

However

Karplus, Levitt and Warshel began in the 70s, to simulate the forces and interactions, structures and forms of computer models in a realistic way. Karplus worked in Cambridge (USA) with quantum physical calculations simple chemical molecules.

Warshel tried about the same time at the Weizmann Institute with the help of the mainframe “Golem” from the “other side” out to calculate molecular structures – with the classical laws of physics. Warshel eventually moved to Karplus’ group.

The interested at this time for the retinal molecule in the eye. When light falls on retinal, at its form, which triggers a nerve signal changed – this is the first step in the visual process

A case for quantum physics

The special feature of the retinal substance, such that the incidence of a light beam, an electron is free to move to some other substances and can move the entire molecule. A case for quantum physics.

In 1972, two researchers published a technical article, the first in the fusion of classical and quantum physics calculation of a molecule of retinal, succeeded.

In the following years at Harvard Warshel cooperated with Michael Levitt, who conducted research mainly on the Erbmolekülen DNA and RNA as well as proteins. You finally made it to 1976, with the new classical and quantum physics working method to model and understand the first enzymatic reactions. Enzymes are biochemical catalysts -. Proteins that control all biological processes

Warshel and Levitt dealt specifically with the enzyme lysozyme. The split of sugar and protein fractions composite molecules and has great significance in the immune system as a weapon against germs.

formulas work universally

Special to the research, however: Your new formulas work universally for all molecules. With them drugs, solar cells, industrial products or catalysts can be developed.

The original problem was, however: the methods were actually married to each other not really to unite – there are two separate worlds. What, the scientists was to distinguish the parts of the molecule into those that can be mastered with classic formulas and those that you have to describe the quantum physics formulas.

chemists distinguish two areas in complex molecules: the so-called reactive center and the structures are grouped around it. This can be the example of photosynthesis show. The plant molecule that converts sunlight into chemical energy, consisting of thousands of atoms.

But only in a small area running from the critical reactions of light absorption. Here, in the reactive center, you have to use quantum physics. In the area around it to get out with classical laws. In another bowl therefore one can – in modeling – even “bundle” moieties

models predict which drugs work

Simulating simplifies and speeds up the computer in the work of the chemist. For example, where a pharmacologist develop a drug, it can now test many candidate only once and so theoretically separate the wheat from the chaff. Only those candidates who prove to be useful in the computer will be further examined -. Cells and later on in clinical trials with patients

Thanks to the three laureates is already practiced, said Planck researchers Grubmüller: “This has helped for example, to develop a mix of drugs for AIDS patients.”

Chemistry is thus at least partially virtual and become digital, the permanent secretary of the Swedish Academy of Sciences said on Wednesday Staffan Normark, “This award is about the chemical to bring experiment in cyberspace. computational models that reflect real life, are crucial for most progress being made today in chemistry. “

Martin Karplus was born in 1930 in Vienna and has lived in California for decades. He is an emeritus professor at the American University of Cambridge (Massachusetts), but also has a professorship at the University of Strasbourg, France.

Arieh Warshel, born in 1940 in Kibbutz Sde Nahum in Israel, worked initially at the Weizmann Institute in Rehovot (Israel), but also went to the USA. He is now a professor at the University of Southern California in Los Angeles.

Michael Levitt, born 1947, is a native of South Africans. He conducted research first at the University of Cambridge, UK and now works at Stanford University in California.

Levitt has a dream, in a paper he formulated a very ambitious goal. He wants one day to model a whole living organism at the molecular level

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