Chemistry

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Chemistry Summary

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Chemistry

The field of chemistry requires the use of computers in a multitude of ways. Primarily, computers are useful for storing vast amounts of data for the researcher or student to use. From facts about the periodic table to displaying 3-D models of molecules for easy visualization, computers are vital in the chemistry lab.

Equally important, many aspects of chemistry are explained in mathematical terms, and mathematicians have applied the laws of physics to muchof chemistry. The result of this work is a diversity of equations that define chemical properties and predict chemical reactions. Because of these equations, for example, one can figure out the volume and density of gases. Equations are also used to calculate atmospheric pressures or to figure out the molecular weight of a solute (dissolved substance) in a solvent.

Chemists use computer-generated molecular models, such as this rendition of the poisonous nerve agent SARIN, to analyze the molecule's structure and function.

Typically, chemistry software applications include a multitude of equations. Some equations are quite complex. Using an equation engine, much like a search engine, allows the user to search for equations and bring them to the desktop in a format that allows for the insertion of values. Because the chemist does not need to recopy complex equations and constants, equation engines save time as well as decrease the chance of errors. Computers then allow the easy and accurate processing of this information.

Computers are so necessary in chemistry that some colleges and universities require chemistry majors to take courses in computer science. The chemist must gain proficiency in using word processors and constructingspreadsheets for presentations. Statistics, statistical methods, and scientific graphing are also important elements in chemistry. Many students learn computer programming to become comfortable with a variety of operating systems. Familiarity with utility programs, networking, and network software is essential. Some knowledge of graphic design allows for the demonstration and manipulation of chemical principles, for example, in molecular modeling.

More and more instruments for chemists are being designed to work seamlessly with computers. Tools such as mass spectrometers are being interfaced with computers to allow for fast and accurate presentation of complex data. A thorough knowledge of computer architecture allows the chemist to interface these instruments if such interfacing is not readily available. The field of chemistry is also ideally suited to computer assisted instruction. Some universities, such as the University of Massachusetts, market general chemistry courses on CD-ROM (compact disc-read only memory).

Not only are computers helpful as a resource but they can also cut costs, time, and errors in the classroom. For instance, biochemistry students might want to participate in an experiment to study the structure-function relationship of a polypeptide (including the study of the structure of the polypeptide using an amino acid analyzer and peptide sequencer). The cost of conducting such an experiment—approximately $200,000—can be a major drawback. The time constraints, even if the study runs smoothly, can also exceed the limits of a single semester course. Computer simulation, however, can make the process much easier and more cost effective. Also, the student's attention can be focused on a specific point of interest instead of being distracted by the endless details involved in the actual experiment.

Computational chemistry is similar to molecular modeling. Both consist of the interactive combination of visualization and computational techniques. Molecular modeling keeps the emphasis of the work on the visualization of the molecule. Computational chemistry concentrates on the computational techniques. A fine illustration of the use of computers and the Internet with molecular (DNA) modeling was constructed by James Watson of Clare College and Francis Crik of Gonville and Caius College, in Cambridge, England.

Chemists, like scientists in other fields, are growing increasingly dependent upon the Internet. The World Wide Web, and especially e-mail, allows instant mass communication between teachers and students, as well as the isolated chemist and his or her colleagues. Online professional journals are becoming more common, allowing scientists to review literature more easily. The first online chemistry conference was held in 1993 by the American Chemical Society. Online classes are being offered more frequently. The Internet also allows scientists to collaborate on projects with each other without necessarily working in the same building, or even the same continent. The Internet makes it far easier for individuals to participate in professional organizations.

Database management is essential to chemistry. Many databases evolve too quickly and are too extensive to be maintained by a single chemist. The National Institutes of Health (NIH) is a major supplier of resources for molecular modeling for researchers. The Center for Molecular Modeling is part of the Division of Computational Bioscience, Center for InformationalTechnology. At this web site, computational chemists work with researchers on the relationships between structure and function of molecules. This allows researchers to develop a greater understanding of chemical interactions, enzyme production, ion bonds, and other properties of molecules.

The Internet is also a wonderful resource for students and educators of chemistry. Web resources include tutorials and reference sites for almost all fields and levels of chemistry students, from high school and college. One site, the Schlumberger SEED, or the Science Excellence in Educational Development web site, promotes the science and technology to students by introducing lab experiments, providing science news, offering help to teachers, and hosting a question and answer forum. This site offers another forum for one-on-one communication between future scientists and those actively working in the field.

Some chemists have decided that the computer and Internet can allow them to make chemistry entertaining. For example, John P. Selegue and F. James Holler of the University of Kentucky have put their research and technical skills to use by composing a web page that explores the use of the elements of the periodic table (even molybdenum) throughout the history of comic books. This site was one of the winners of the 2001 Scientific American's Sci/Tech Web Awards.

Mary McIver Puthawala