Nobel tribute to Big data

How does the Green leaf http://www.aliyun.com/zixun/aggregation/37328.html "> photosynthesis?"


chemists said: Plants in the visible light, the carbon dioxide and water into organic matter, and release oxygen.


Why take medicine to cure disease?


chemists said: Because effective drug molecules in the body, will actively target, eliminate the virus.


　　......


how can chemists see the microcosm? The reason is that they have adopted a "multi-scale model in Complex chemical systems" method of observation.


Beijing Time October 9 17:45, the 2013 Nobel Prize in Chemistry was awarded to Martin Capras, Michael Levitt and Arie Vachelles. The reason for their winning is what you see as the scientific results.


says that it is a computer that screens out large amounts of data to simulate how changes that are not visible to the naked eye can occur. In the farewell "Stick Stick" experiment, modern science is modeled by modelling, out of thin, system growth. There is no doubt that this is the prize for chemistry awarded to the Big Data age.


Virtual Chemical Experiment


on the Nobel official web site, wrote three scientists to win the award: "In the complex chemical system developed a multi-scale model." ”


This is a qualitative leap in the field of chemistry. In the past, scientists used plastic balls and sticks to model molecules. "Once the real system is microscopic, theoretical chemistry is at its wits ' end." "said Jiangjun, a professor of chemistry and physics at China University of Science and Technology.


might as well be a legend. The chemical reaction takes place at the speed of light. Within one out of 10,000 seconds, electrons jump from one nucleus to another. Once a critical reaction is involved, the test tube has no way of studying what happened in such a short time. In this period, theoretical chemistry also experienced the most difficult predicament.


The 70 's, the computer "debut". Martin Capras, Michael Levitt and Arie Vachelles think of simulations, through classical physics and quantum physics.


However, they seem to be incompatible. The advantage of classical physics is that it is computationally simple and can be applied to large molecules, but it does not provide a way to simulate chemical reactions; quantum physics can be used to study chemical reactions, but only to small molecules.


Next, the three of them want to optimize-combine the essence of the two physical systems and extract research methods that are applicable in both classical physics and quantum physics. For example, to simulate how a drug is coupled to a target protein in the body, the computer calculates the quantum theory of atoms in the target protein that interact with a given drug. The rest of the large protein is simulated using relatively less laborious classical physical methods.


"The whole division of labor is done in this way: the most critical reaction core, especially the free electrons of the reaction, is used in quantum physics; and then, the peripheral atomic reaction, through classical physical analysis, is the outermost solution, all treated as homogeneous dielectric. "Jiangjun said.


"Their three-person modeling work, creating a new direction." "The computer model that reflects the real situation has become the key to most recent developments in the chemical industry," Jiangjun. Today, the role of computers in chemists has been as important as the test tube. Because computer simulations of chemical reactions can be very realistic, chemists have been able to predict the results of traditional experiments by computer.


into the big Data age


's attempt to replace a real experiment with a computer is a prize for chemistry awarded to the Big Data age. Wang, a professor of computational chemistry at the Department of Chemistry at Zhejiang University.


to observe the occurrence of photosynthesis as an example. The giant protein molecule may contain a number of 100,000 of atoms, in which there is a very small region called the reaction center. It is here that the water molecule is decomposed. In fact, only a small fraction of the atoms are involved in the reaction process.


What we can imagine is that when the sun shines on the green leaves, the proteins are filled with energy and the entire atomic structure changes. Chemists simulate this image in the mind by computer.


"This is a very large data screening project. "Wang said. To simulate a protein trajectory, for example, if our observation time is controlled within a microsecond, then the amount of data generated in the middle is probably in G, or even t. To be aware, 1G of capacity in a common 8 million-pixel photo, format jpg, you can achieve 500~600 photo.


See here, you may ask: Is it worthwhile to deal with so many complex data volumes for a small response? The value, of course, is just the magical chemical reaction that takes place in the leaves of plants, which fills our atmosphere with oxygen, which is the foundation upon which life on Earth lives. Think deeper: If you can simulate photosynthetic mechanisms, you will create more efficient solar panels, and when water molecules decompose to produce oxygen, hydrogen can be used as a source of energy. If you succeed, you can help the Earth against the greenhouse effect.


constructs "Digital Life"


"The parallel development of large data and computers will help us to understand more deeply the whole chemical process of all things." "Wang that the multi-scale models invented by Capras, Levitt and Vachelles are universal and can be used to study various chemical processes, from life molecules to industrial chemical processes. Scientists are the fuel for motor vehicles, drug design and even disease screening.


the progress of the study is not only that, Michael Levitt in a journal about his dream: to simulate living organisms at the molecular level, to build "digital Life", which is an attractive idea. Coincidentally, at this time last year, the Nobel Prize in Physics for the future of the quantum computer not far away, and in this year, big data, cloud computing technology on the "Hot Wheels" roared. Can Levitt's dream be far behind?


file


1895: November 27, 1895, Alfred signed a final will to use most of the estate to establish a series of awards, namely the Nobel Prize. As the Nobel Testament said, the chemistry prize was awarded to "those who make the most important chemical discoveries or breakthroughs."


162: Between 1901 and 2012, a total of 163 people and 162 won the Nobel Prize for chemistry. Sanger, a British biochemist, won two chemical prizes, respectively, in 1958 and 1980.


57: The average age of Nobel Prize winners is 57 years. Jean Frederick, the youngest chemical laureate, was 35 years old when he held trophies with his wife in 1935. John Bennett Finn, the longest chemical prize winner, was 85 years old when he won the prize in 2002.


4: Of the 162 chemical Prize winners, only 4 women, including Madame Curie, have won the Nobel Prize for physics.


(above data up to the end of 2012)


Trailer


　　One of the 2013 Nobel Prize winners in Physiology or Medicine, German scientist Thomas Zudhof is the "son-in-law" of Hkust. His wife, Chen, is a 89-level alumnus of the University of China, and she has made outstanding achievements in the field of life sciences.