Computer Chemistry is a science that applies computers to study chemical reactions and material changes.The theory and method of chemical information resource and intelligent processing are established by means of computer technology.
Computer chemistry revolves around“Chemical information”This core, starting with the basic concepts and methods of computer chemistry, combines experimental dataMeasurement signal, infrared spectrogrammolecular structure, chemical knowledge and the Internet are connected together.ShowscomputerChemistry in data processingsignal analysis , structural analysis, organic synthesis, moleculeDesignAnd so on.The study of computer chemistry is to understand, transform, create new substances, understand reactions, control reaction processes, create new reactions and new processessubject。Its rise and development are related tocomputer technologyThe development of computer is closely related to the popularization of computer.The fields covered by computer chemistry mainly include: (1)ChemistryData mining;(2) Computer processing technology of chemical structure and chemical reaction;(3)computer-aidedMolecular design;(4) Computer-aided synthetic route design;(5) Computer aided chemical process synthesis and development;(6) Chemicalartificial intelligenceMethods, etc.
Route design
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In a logical way, not just byexperienceIt has long been an ideal for chemists to search for synthetic design routes with intuition.Although there are a lot of data available for reference, the high complexity of the chemical reaction system makes it difficult to solve the problems of synthesis route design with pure theoretical methods, and only common laws can be found from known knowledge, or these problems can be solved approximately from analogy.Based on the former method, retrieval synthesis design has been developed, and reaction database is a typical example of this method.be based onThe latter method is the reasoning type of computer aided synthesis design.The current main research directions in this field are: reaction data mining and reaction knowledge discovery, expression of reaction knowledge model and establishment of reaction knowledge base, prediction of reaction performance of compounds, analogical reasoning of chemical knowledge, etc.
Development prospect
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Since its birth catered to the needs of the development of the times, computer chemistry has been greatly developed in the 1970s and 1980s. By the 1990s, it had become an independent discipline and received extensive attention from the international chemical community.It is a new growth point that highly intersects and penetrates with mathematics, computer science, physics, pharmacology, material science and other disciplines. It is the basis of many practical technologies, and is deeply influenced by the rapid development of computer and network communication technology today, and is in the process of rapid development and continuous evolution.This characteristic of computer chemistry determines its position in chemistry, which is to help chemists and promote the continuous innovation of research methods and production methods in the chemical industry.At the same time, it is closely related to the rapid rise of high-techgreen chemistry andGreen chemical industryIt is a bridge linking chemistry and chemical industry to serve the sustainable development of national economy.Therefore, the promotion of computer chemistry to the development of chemistry cannot be underestimated. Without its development, there would be no modern chemistry.
Today, the new digital century marked by the penetration of computers and their networks into all levels of society has arrived, which will also make profound changes in traditional chemistry.Chemistry has evolved from experiment without calculation to experiment before calculation, and it will also gradually evolve into calculation before experiment;The combination of computer chemistry and computational chemistry has begun to breed a new and more digital discipline direction-Model Chemistry(Model chemistryPople);be based onWeb technologyThe chemical application software of has appeared.All these indicate that digital chemistry will come together with the digital society.In the face of the digitalization process of chemistry, the concept of virtual reality chemistry laboratory integrating multiple key software comes first.It is very important and more realistic to lose no time to establish a digital virtual chemistry laboratory as soon as possible based on the research results of computer-aided structure analysis, molecular design and synthesis route design.Because it is only possible to effectively process the vast chemical knowledge through computers, systematically search for attribute changes caused by structural changes, and use intelligent programs to imitate the thinking activities of chemists for high-speed reasoning (determination of correct molecular structure, prediction of molecular structure of compounds with certain properties, determination of synthetic routes, etc.).The establishment of digital virtual chemistry laboratory is to integrate the latest theoretical achievements of computer technology, mathematics, chemistry and related disciplines, and to develop a series of comprehensive digital tools by re evaluating, updating and non empiricizing some traditional concepts to determine the molecular structure of unknown compounds from their spectral properties;Through systematic and regular changes of molecular structure, study and find out the relationship model between properties and structure, which can be used toStructural modificationAnd molecular design, which can efficiently predict the molecular structure with certain key properties, making the synthesis more purposeful;Combining theoretical chemistry methods, database technology and synthesis design closely, an efficient reaction knowledge retrieval system is established to find reliable methods to predict reaction performance, and finally a practical computer-aided synthesis design system is built.Chemistry in the digital new century depends not only on "wet" laboratories, but also on "dry" laboratories.The so-called "dry" chemistry laboratory is an exponential virtual chemistry laboratory.The combination of "dry" and "wet" can breed new chemical entities more efficiently, promote the transformation of chemistry from experimental science to rigorous science, and greatly improve the extraordinary creativity of chemistry!
One of the main functions of chemistry is to discover or create various usablechemical compound；The problems to be solved can be divided into three categories: determination of unknown compound structure, prediction of molecular structure of compounds with certain properties, and preparation methods of compounds.These three problems are permanent to the whole chemistry.Due to the high complexity of chemical systems, it is often difficult to propose a systematic solution to the three problems of computer-aided structure analysis, computer-aided molecular design and computer-aided synthetic route design, and only some of the known knowledge (data) can be foundCommon law, or solve these problems approximately from analogy.Therefore, the research of computer aided structure analysis, molecular design and synthesis route design is very important.Because it's only possible through a computermultitudeTo effectively process chemical knowledge of, systematically search for attribute changes caused by structural changes, and use intelligent programs to imitate the thinking activities of chemists for high-speed reasoning (determination of correct molecular structure, prediction of molecular structure of compounds with certain properties, determination of synthetic routes, etc.).Therefore, it can be said that in the future, computer-aided structure analysis, molecular design and synthesis route design will be the subject of computer chemistry.
application
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Computer Aided Molecular Design and Simulation
Computer aided design in engineering is already familiar to everyone. Due to its particularity, the development of computer aided chemical design is relatively late, but chemists havemolecular designandOrganic synthesis designGreat progress has been made in the two main areas and they are growing day by day.
The goal of molecular design and simulation is to predict the structure of possible molecules with specified properties (or properties).They are mainly used in medicine（drug design）AndAgrochemicals（herbicideDesign, pesticide designInsecticideIn the field of design, molecular design in the laboratory mainly applies the design of macromolecules such as protein, enzyme, nucleic acid, etc.Previously, the discovery of a new compound with application value was mainly based on the experience and inspiration of chemists. The most common and effective method is to use expensive and time-consumingScreening method, has begun to use systematic and regular changes in molecular structure to find the correlation between properties and structural changes, so as to establish a structure property relationship model for molecular design.Around computer-aided molecular design, a series of basic research work should be carried out, mainly including structure property relationship research, three-dimensional dynamic molecular modeling method, molecular shape and activity relationshipConformational analysisThe structure function relationship of biomacromolecules, and the application of molecular design methods in drug and material design.
Computer processing technology of chemical structure and chemical reaction
For a long time, chemists have encountered the first difficulty in applying computers to solve chemical problemsChemical structureThe computer handles the problem.It can be said that all fields of chemistry are closely related to the structure of compounds.In the past 30 years, this problem has received extensive attention and in-depth research, thus forming an important research field of computer chemistry.After years of efforts, chemical structure calculationMachine processingThe theoretical and most technical problems in have been basically solved.However, these methods still have limitations;Difficult to apply toFamily structureTreatment, structure activity related automated research and reaction mechanism research.Even for the problems in determining the structure, the existing solutions are still not acceptable to all chemists.Therefore, the computer processing of determining the structure still has some difficulties, such asinorganic compound、Organometallic compound、TautomerismWe need to do more in-depth research on the chemical structure.At the same time, it should be noted that these problems are the basis of many fields in computer chemistry, and their complete solution will be conducive to the development of computer chemistry.
Treatment of chemical reaction
Since chemical reaction can be regarded as the conversion of some chemical structures to other chemical structures, the treatment of chemical reaction is essentially the treatment of chemical structures.However, the establishment of chemical reaction computer also has its own specific problems, such as the automatic identification of reaction centers, the discovery, organization and utilization of reaction knowledge, and the automatic generation of similar reactions.These problems are the main research directions in the field of computer processing chemical reactions at present. Their solution, on the one hand, will promote the development of chemical reaction databases to a higher level, and on the other hand, will find reaction knowledge through the combination with data mining technology, so that computer-aided organic synthesis route design has a more solid foundation, and can be more reasonably solved.
Computer processing of family structure
The computer processing of generic structures is a more challenging subject than the determination of structures, but it is also one of the problems that must be solved in computer chemistry today.Different from the determined structure, a family structure corresponds to a class of substances due to the use of variable parts in the structural formula.Such substances can be a limited number of definite compounds;When the“alkyl”Or“Nitrogen-containing heterocycle”This kind of general term can also represent infinite chemical substances.This property of the family structure determines the complexity of the corresponding computer processing system.Family structureThere is only one directional solution for computer processing.However, from a large perspective, we need to solve two problems: the expression method of the family structure that can be faithful to the original meaning and the retrieval of the family structure.According to the characteristics of the family structure;The computer expression method of solving it is the core problem of current family structure processing.If it is well solved, the retrieval problem of family structure will be easier to solve.The retrieval problem of family structure is closely related to its expression, and can be summarized into the following three types of problems: ① a certain certain structure（chemical compound）Is it included in a family structure? ②Is part or all of a family structure included in another family structure? ③Do two different family structures have a common deterministic structure?The main problems in the treatment of family structure have been basically solved.originalFamily structure retrieval system, FranceQUESTELDevelopedMarkush-DARCIt has been running for 15 years.However, there are still some deficiencies in the existing systems, which are due to the inherent difficulties in the representation of family structures.It can be predicted that their thorough solution will depend on the innovation of the combination concept expression, rather than the "patching" based on the existing concepts.The renewal of this concept will probably enrich and promotegraph theory、set theoryThe development of mathematical theory will also lay a foundation for the establishment of practical systems with better performanceBasics。
Chemical Application of Artificial Intelligence
Artificial intelligence technology has a history of more than 40 years, and its application in chemistry is not new becauseDENDRAL systemIt started the chemical application of artificial intelligence, and it is its success that created an important branch of artificial intelligence called expert system, which has been vigorously developed and widely used in the contemporary era.However, because AI technology is a multidisciplinary and comprehensive research field, its content and application are often difficult to understand. Therefore, although AI has stepped out of its infancy and become increasingly mature, many people still do not fully understand the role of AI.As a factual science, although the theory of chemistry has made great progress in recent decades, chemists mainly rely on experience and intuition to solve problems.AI can just provide a means to combine theory with experience.Therefore, many chemists and AI experts believe that chemistry is the most ideal testing ground and application place of AI.At present, the main research of artificial intelligence in chemistry includes automatic generation of chemical literature abstracts using natural language processing technology, intelligent retrieval methods in chemical data, automation and robotics in chemical laboratories, chemical applications of neural network methods, andNP completenessProblems and their solutions, chemical process system synthesis, fault diagnosis, artificial intelligence methods in process control, etc. Among them, the most active and successful is the research and development of spectral data, including infrared, mass spectrometry, nuclear magnetic resonance, especially from two-dimensional and high-dimensionalnuclear magnetic resonanceThe data is an analytical system for quickly estimating the structure of unknown compounds with the help of computers.However, although there are many such systems, there are not many systems that can really solve practical problems. Developing practical structural analysis systems is an important topic in this field.
Computer Aided Synthesis and Development of Chemical Processes
With the improvement of computer storage and computing capacity, computers are rapidly entering all aspects of emerging industries and traditional industries.For typical process industry chemistry andpetroleumIn the chemical industry, computers also become their core parts, which comprehensively restrict the process and have a profound impact on its reform.At present, process synthesis has two levels of meaning.Based on the known raw material conditions and product performance specifications, how to find the best process manufacturing approach is a meaning of process integration.Integration of different processes to achieveenergy, materialequipmentIt is another meaning of process integration to achieve the goal of eliminating pollution in the process while maximizing the use of other resources.This is undoubtedly one of the most challenging topics for process industry in the next century.
The proposition of "process conceptual design" isComputer Aided ChemistryIt is an important symbol of technological progress in the field of process synthesis and development.However, this progress is mainly reflected in the accumulation of knowledge. In computer software, except for energy system integration, it seems that no breakthrough has been made.Computer chemistry can promote process synthesis and the development of new processes in at least three main aspects: ① focusing on the research results of chemical processes to form databases and software packages; ②Computer aided process assessment, system design, key equipment design, dynamic control and management; ③Make full use of theoretical research results and reduce amplification steps.
