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Man-Machine Interaction in Computational Chemistry

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Man-Machine Interaction in Computational Chemistry


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The man-machine relationship has always been the topic of many discourses both scientific and otherwise. Man and the machine have worked together, played together and fought together closely enough and long enough for a strong and enduring relationship to develop, grow and mature.  The increasing use of machines in almost every field of human activity has resulted in even greater intimacy between man and the machine. Information and Communication Technology (ICT) has turned that relationship into an indispensable mutual bond.

Man now depends on the machine, the most common manifestation of which is the ubiquitous computer, to accomplish many tasks ranging from the mundane to the most complicated; and the machine depends on man to continuously develop to higher levels of sophistication in order to perform even more complicated tasks for man. As this relationship of cyclic dependency between man and the machine continues unabated, the machine achieves a level of sophistication at which it is not only able to mechanically outmatch man in terms of physical performance – it was designed to do so – but it is also increasingly able to outmatch man in many mental capabilities.

It is when grandmasters of chess are beaten by Deep Blue (Reddy, 1996, pp. 88), it is when the machine starts participating in human conversations, that man begins to wonder whether the machine is doing something which has always been considered the exclusive preserve of human beings: Can the machine think?

British Mathematician Alan M Turing was the one who first figured out how to build a programmable computing device – the universal Turing Device. All programmable computers today in essence use the Turin principle. It was also Turing who first raised the question, ‘Can machines think?’ in 1950 (Turing, 1950). However, in the same paper, Turin went on to opine that the question he had raised was a bad one – a question that could lead only to meaningless debates and controversy over definitions.  In its place, Turin proposed the Imitation Game or the Turin Test (TT) to find out whether a machine or a computer is actually capable of thinking. Although no machine has ever come close to passing the Turing Test, computer technology has now developed to a stage at which computers can be said to have acquired a certain level of intelligence. Artificial Intelligence (AI), which seeks to replicate and simulate human intelligence in machines works on the premises that all cognitive activity can be explained in terms of computation, and therefore computers could someday acquire the capability of thinking.

Emergence of a new Human-Machine interaction

Irrespective of whether or not a machine will be able to think like a human being some day, the interaction between the human machine and the computer has worked wonders for almost all fields of science. In the vast field of Chemistry too, ICT has accorded scientists a tool of immense inductive and deductive powers in the form of the modern digital computer. Before the advent of the computer the theoretical assumptions of chemistry were based on analytically solvable models which often provided incomplete and only qualitative representations of molecules and collection of molecules. The computer changed all that. The computer enabled chemists to quickly investigate the properties of more complete theoretical models. Their approaches were both deductive in performing more accurate calculations for accepted models and inductive in using computers to treat complex molecular systems and in testing the fundamental assumptions of theoretical models (Hase 12). It became possible to perform chemical experiments in the computer. Thus was born the new science of Computational Chemistry – a joining of ‘brains’ of the human and computer kind in the field of chemistry.

Computational Chemistry has provided a perfect interface between human innovation and the processing capabilities of the computer for application in the field of chemistry. This human-machine interaction has revolutionized research and development work in the field of chemistry opening up avenues hitherto ungraspable by the human mind. In other words, in computational chemistry, the computer effectively extended the capabilities of the human mind.

From the earliest periods in the development of machines, human and machine have interacted with each other to jointly achieve the desired work. In manual machines that worked on the basis of a load, a fulcrum and the human effort, the strength of the human user was applied to the machine, which utilized the force in such a way that it achieved an output far superior to what would have been possible without the machine. The pulley is a classic example of such a machine. Then came the mechanical machines that worked on steam or electricity. In this case also human control was required to make the machine work effectively. Such a machine had to be started and stopped, its pace or working varied, and its different functions controlled and monitored by human intervention. The steam locomotive can be taken to be a basic example. One had to get the train rolling by feeding the coal into the engine, vary its speed so that it stayed on the rails even on a twisty mountain track, and, of course, it had to be stopped at the stations. There are also instances in which the interaction involved more than a single input-output process. The machine responded to human inputs. Human and machines interacted.

With the advent of the computer, the level of interaction between human and machines increased manifold. From the initial single human-input-machine-output process, the machine was now able to provide some output information that would be the input for the human brain. After processing this input, the human would decide on the next input that would be given to the machine. This input-output sequence interactivity led to the development of modern-day robotics. Robotics, which takes the paradigm of ‘sense-act-think’ as the operational definition of a robot and as the broad roadmap for robotics research, has now added ‘communication’ to the list of functional requirements in a robot. This in itself is a clear indication of a robot not only interacting with human beings but also of having the crude level of intelligence in order to be able to do so. The Viking landers that were sent to probe Mars could not only rely on their on-board sensors which are pre-programmed devices and therefore representative of embedded artificial modules of human intelligence, but could also convey a situation to human beings back on earth and get appropriate human feedback before executing an action. Comparing Viking lander with insects because of its insect-like sensors, Sagan (372) claims that the Viking lander has an advantage the insects do not: “it can, on occasion, by inquiring of its controllers on earth, assume the intelligence of a human being – the controllers are able to reprogram the Viking computer on the basis of the decision they make.” Sagan is in fact describing the core facet of the human-computer or human-machine interaction.

Such interactivity is the fundamental logic of computer technology. Human-computer interactivity finds the best expression in the Internet and the World Wide Web that we use so extensively nowadays. Click on a hyperlink and the website responds to you. Depending on whether you have found your requirement or not you may decide to click on consecutive hyperlinks navigating through numerous websites located in different parts of the world, until you find what you have been looking for. What is actually happening is that some server is responding to your input and giving you some information on the basis of which you are deciding on what to do next – click on yet another link or execute some other process on the information provided – for example read it and use it as reference for the paper I am presently writing. Yet another example of human-computer interaction of the latest kind.

Defining Computational Chemistry

Such human-computer interactions are not restricted to robotics to the field of space exploration, and are inevitable in all fields in which the computer has found application. The computer finds many uses in Chemistry. Computers are used for deductive analyses in both time-dependent differential equations and time-independent differential equations. In time-dependent differential equations, the initial conditions are known and the computer is used to find out how they would evolve forward in time. Examples include evolution of concentrations with time in chemical reactions, evolution of atomic positions with time in classical dynamics and atoms under lasers in time-dependent quantum dynamics. In the case of time-dependent differential equations, computer programming is used primarily for solving the Schroedinger equation applied in the fields of structure of molecules and their energies and vibration frequencies. Computer programming is also used for analysis of random variable and stochastic processes such as diffusion and noise which affect chemical reactions. The computer finds application in data analysis in chemistry such as Fourier and Wavelet transforms, 3-D data plotting algorithms, and bioinformatic tools for describing DNA genomics. Extensive software applications with user-friendly interfaces such as ‘Gaussian’ and ‘Spartan’ have been developed for utilizing computing resources in chemistry.

Computational Chemistry has evolved out of these applications of the computer in the field of chemistry.  Computational Chemistry is one such field of high human-computer interaction in which the human brain and the processing capabilities of the computer has been merged in an interactive environment to produce astounding results.

“Computational chemistry involves a mathematical description of systems of chemical species. The goal is to solve the complex equations such as the Schrodinger equation for electronic and nuclear motion which accurately describe natural phenomena. In a practical application of computational chemistry, mathematical equations or algorithms are devised to quantitatively describe the physical and chemical phenomena (e.g., energy states, structures, reactivity, positions and momenta of atoms) that occur in a particular system. These algorithms are then programmed in the appropriate computer languages and linked together so that the many millions of calculations required to effectively describe the phenomena can be quickly computed. For example, it might be necessary to evaluate billions of integrals to accurately describe the repulsion of electrons in a complex molecule. The end result is a set of computational tools that predict the characteristics and behaviour of the chemical system.” (Thompson 7)

Pioneering computational chemistry studies were conducted in the fields of statistical mechanics, chemical dynamics, and quantum chemistry integrating these disparate fields of study into one. These pioneering works of computational chemistry and the great relevance and potential of the field was formally acknowledged when the 1998 Nobel Prize was awarded to John Pople for his research work in computational quantum chemistry, and the inception and early development of the Gaussian computer program which is widely used in the field.

Computational Chemistry finds application in diverse areas such as atmospheric chemistry, drug design, catalyst/biocatalyst design, material design, physical properties for process simulation, polymer structures/properties, adhesives/coatings design, lubricant properties/chemistry and surfactant chemistry. The use of Computational Chemistry in these areas has provided the following advantages:

i.                    Product-process development cycles have been shortened.

ii.                   The technology has enabled optimisation of existing processes to improve energy efficiency and minimize the production of waste.

iii.                Efficient designs can now be developed for new products and processes.

iv.                Marked improvement in the sectors of health, safety and environment.

Both the nature and the function of new chemical compounds and material can be predicted with the help of Computational Chemistry. Computational Chemistry is used in chemical processes to predict the characteristics and behavior of a system to improve the efficiency of existing operating systems as well as the design of new systems. Problems can be solved as they arise in plant operations.

New chemical products, materials and catalysts can be effectively designed by the use of Computational Chemistry in design of molecules. By predicting the thermochemistry or the energy associated with chemical reactions, it is possible to examine whether a reaction is practically feasible. Computational Chemistry helps in the identification of chemical species.

In the pharmaceutical industry, Computational Chemistry has played an important role in structure-based drug design. The current generation of HIV protease inhibitors is a result of Computational Chemistry application. (Thompson 10) The development cycle for new drugs can be shortened considerably with the effective use of Computational Chemistry leading faster time to discovery and reduced costs for pharmaceutical companies.

The chemical industry has utilized Computational Chemistry for the design of homogenous and heterogeneous catalysts. Considerable success has also been achieved designing effective chemical processes as well as designing entire chemical plants through the use of Computational Chemistry. Such designs incorporate safety features in response to the analytical findings of Computational Chemistry. Computational tools have also been used in the design and manufacture of adhesives, coatings, polymers and surfactants. The toxicity of various chemicals used in these products is analyzed and predicted.

“Today, significant advancements in software development, the ability to perform complex data analysis, and the ability to predict the properties of new chemical compounds and materials in silico before any laboratory effort, have brought enormous efficiency to the materials research and drug discovery communities.” (SGI)

Computational Chemistry is finding increasing application. In recent times, its methods have been applied to the molecular engineering and design of liquid crystal material for use in the multi-billion dollar information display industry including the computer industry, optoelectronic, photonics, military, scientific and life sciences sectors (Chang 3).

Computational Chemistry shows very high promise in modeling atmospheric chemistry which could be used effectively to study the fate of chemicals after being released in the atmosphere. Thus Computational Chemistry will have an important to play in the monitoring and control of atmospheric pollution and in the study of climate change.

Scientists have also turned their attention on addressing other environmental issues such as groundwater and subsurface remediation through the application of Computational Chemistry.

The future of humanity is threatened by looming dangers. Primary among these are pollution, a depleting ozone layer, changing climate and the scarcity of precious natural resources such as water and fossil fuels. The fight against diseases also rages on. No sooner has diseases such as tuberculosis, polio and cancer to some extent been finally conquered subjugated, that new ailments such as HIV surfaced. Computational Chemistry is a powerful weapon in the hands of humankind to effectively ward off these dangers and ensure the security of the future.


The human-machine interaction is evident in all the phases of the development of machines, right from the very basic pulley to the most sophisticated computers. The result of this interaction has been a continuous process of development both in the capability of man to achieve increasingly complicated tasks as well as in the level of sophistication of machines. The evolution of the machine has reached a stage at which it is on the verge of being credited with human or human-like intelligence. In the form of computers, the machine can now interact with humans almost on equal terms. Yet, the human-machine dependency remains intact. The spectacular processing power of the computer has been utilized in almost all fields of scientific development. Its application in the field of chemistry has given way to specialized branch of scientific endeavor termed Computational Chemistry. The computation capabilities of the computer interact with the human knowledge repertoire of Chemistry in Computational Chemistry to open up exciting new avenues of technical and scientific developments that can in turn be applied to a wide range of industrial and environmental areas.

Computational Chemistry is therefore a very practical example of human-machine interaction that holds very high potential, and promises to deliver human beings from the jaws of the many threats and dangers that imperils the future.







Chang, Phillip, “Application of Computational Chemistry Methods to the Prediction of Electronic Structure in Nickel Dithiolene Complexes”, Laboratory for Laser Energetics University of Rochester.
Hase, William, L, “Computational Chemistry”, 2003, Computing in Science and Engineering, 1521-9615/03/$17.00 © 2003 IEEE, pp. 12 -13.
Reddy, R., “The Challenge of Artificial Intelligence”, Computer, October 1996, 0018-9162196185 00 @ 1996 IEEE
Sagan, Carl, “In Defence of Robots”, Man/Machine Interaction….. pp. (please complete reference from your text book.)
SGI, “Computational Chemistry for Drug Discovery and Material Research”, November 12, 2007 <http://www.sgi.com/industries/chemistry/>
Thompson, Tyler, B., Ed., “Chemical Industry of the Future, Technology Roadmap for Computational Chemistry”, Workshop on Chemical Industry of the Future, March 16 – 17, 1998. University of Maryland. September 25, 1999.

Cite this Man-Machine Interaction in Computational Chemistry

Man-Machine Interaction in Computational Chemistry. (2017, Mar 28). Retrieved from https://graduateway.com/man-machine-interaction-in-computational-chemistry/

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