dream is to one day be able to computer simulate a complete living organism, has been one of the winners, Michael Levitt explained. Molecules are lazy. Usually nothing happens, but then suddenly in the space of a millisecond occur all at once. The classical mechanics was able to show how the molecules looked at rest.
Who does not remember plastic bullets in the school kemisal? But the shoulder said very little about what happens when everything suddenly explodes in a chemical reaction, such as when a sunbeam reaches a green plant and triggers photosynthesis. Such hyper-fast chain of complex reactions can not be captured by inertial test tubes. The solution was quantum mechanics which, unlike the experiments based on statistical probabilities and allows uncertainty. But quantum mechanical calculations of chemical reactions of complex molecules called so enormous computing power to minimum run as late as the 1970s had taken several decades to implement.
Martin Karplus, Michael Levitt and Arieh Warshel awarded this year’s Nobel Prize in chemistry because they managed to develop programs that united Isaac Newton’s classical laws of physics with the more modern quantum mechanics. Previously, chemists had to choose either or. Now, were the best of both worlds and a super complex spreadsheet with tens of thousands of interacting atoms takes place today at a tenth of a second.
solution was a multi-scale model in which quantum mechanics is used to närstudera the atoms played an active role in the chemical reaction while the classical theory was used on the parts that were passive spectators. Most computer power was spent on just the active parts that needed närstuderas. It is possible to draw a parallel to a digital photography where focus and most of the pixels are in the center while the number of pixels, and thus the focus is less in the periphery. This type of powerful software widely used for understanding and predicting chemical processes in all areas. Realistic computer models are today crucial for most progress in chemistry.
Among the first molecules mapped proteins were reflecting the importance of faster computers and more efficient programs even played for the ongoing biological revolution. So it is not the first time the area addressed. In 1998, two American scientists, Walter Kohn and John Pople, the Nobel Prize for computational models that brought quantum mechanics into the computers.
Martin Karplus is veteran and the mainly been in preliminary discussions. Arieh Warshel came as nydisputerad to his laboratory at Harvard and published an important work in 1972. Warshel later worked with Levitt and the two were published in 1976 the first computer model of an enzymatic reaction. After that size is no longer any difference in simulation of chemical reactions.
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