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Use computers to uncover the secrets of chemical reactions

Publisher: administrator Release time: 2013-10-10 Source: Science and Technology Daily Number of hits: 6,090


Martin Kaplas, Michael Levitt and Arye Vashelle, three American scientists, have won this year's Nobel Prize in Chemistry for their pioneering multi-scale calculations of complex chemical systems and their use in the study of biological systems。

From the knowledge of the two winners, Karplas and Vashelle,Li Lemin, a professor at the School of Chemical and Molecular Engineering at Peking University and an academician at the Chinese Academy of Sciences, told Science and Technology Daily: "Although this calculation method is still a little rough,It needs to move forward,They were the first to propose combining two very different types of research methods used in classical and quantum physics,It is very original,It plays an important role in promoting the study of microscopic processes of complex biological systems。This also shows that they think ahead of the trend of scientific development and judge correctly。Li Lemin told reporters that the spirit of the three scientists' persistent pursuit of scientific exploration for decades is admirable, and they deserve the award。


Cao Weiliang, a professor at Beijing University of Chemical Technology who has long been engaged in theoretical chemistry research, explained,The three masters gave a way to describe chemical reactions from the macro to the micro level,"Combining classical physics (macroscopic) and quantum mechanics (microscopic) methods,The fine details of chemical reactions that cannot be observed experimentally,It is described by means of computer simulation。This kind of pioneering is unprecedented, and it also means that chemical experiments have entered the information age。”

Chemical reactions normally occur at the speed of light, making it impossible to predict them using molecular models built from plastic balls and sticks。Because, in a matter of milliseconds, electrons jump from one nucleus to another。Classical chemistry has had a hard time moving forward, and in fact it is very difficult to trace every small reaction in the chemical process。

"From this research, scientists were able to use computers to uncover the secrets of chemical reactions。Cao Weiliang said that with the help of this method, the computer modeling can simulate the process and action of photosynthesis and drugs in the human body, and people's doubts for many years are therefore expected to answer, such as how to fight the greenhouse effect。

The advantage of classical physics is that it is computationally simple and can be applied to very large molecules。However, the weakness of classical physics is that it does not provide a way to simulate chemical reactions。

"This year's Nobel Prize in Chemistry combines the best of two physical systems and extracts research methods that are applicable in both classical and quantum physics。Li Lemin said that to simulate how the drug is coupled with the target protein in the human body, the computer will calculate the quantum theory of the atoms that can interact with the specified drug in the target protein, and the rest of the large protein will be simulated using classical physical methods。

As early as the 1970s, Martin Karplas, Michael Levitt, and Aryeh Vashelle laid the foundation for computer programs to understand and predict the course of chemical reactions, and computer models that reflect real-world situations are now as indispensable to chemists as test tubes。

China's research in related fields is not outdone, in the words of Academician Li Lemin, "the whole is moving forward"。"The problem is not mainly that we do not know the basic scientific principles or the ability to solve problems is not enough, our most important gap is the lack of original thinking, the minds of scientific researchers are not open enough, the deep thinking of scientific problems is not enough, see what foreign countries do, do it, the basic thought of foreign countries do not do.。He admitted that this is also related to the current domestic scientific research policy, and we dare not do the topic that looks more difficult and must insist on a longer time to publish papers。Because, if you do not publish papers for three or five years, not to mention that there is no hope of applying for research projects, I am afraid that you will not even be able to secure a job。

[Reporter Liu Yin]