You are here

"What Every Chemist Should Know About Computers, II"


Mary L. Swift
Department of Biochemistry and Molecular Biology, College Of Medicine
Howard University, Washington DC 20059-0001

06/13/97 to 06/16/97
Doing modern chemistry requires the use of computers. Research grade instruments of all stripes are fully integrated with computers that manage control functions, as well as the collection and processing of data. Last but not least the final report or paper is crafted using a computer. The extensive use of computers in chemistry has created an additional set of essential competencies required of all chemists. Just as we teach about the instruments and their components we must discuss the computer and computer applications for doing chemistry at all levels of the curriculum. If one is going to be a chemist or work in a chemistry laboratory one must know about computers and be adept with a core set of computer applications. Central computer competencies that should be required of all chemistry graduates comprise the set that includes skills with software, hardware, visualization and communication tools. All students should be able to use a spreadsheet, a scientific graphing package, an equation engine, and statistical analysis applications. They should be facile with word processing and manuscript preparation. They should be able to connect peripheral devices to the computer, distinguish between a serial port and parallel port, and be able to use the computer to collect data if given the basic tools, such as a DAT board and appropriate software. These are the tools of the trade of the practicing chemist. Recent developments now necessitate inclusion on the list of computer competencies basic navigational skills for them to access materials from the WWW and to author simple html documents either by embedding the html markups manually or through use of a freeware, shareware or buyware Web authoring tool. During their WWW explorations chemistry graduates must be able to assess the suitability of information found in this rich environment. They must be able to evaluate critically sites and be cognizant of the fact that not everything in print (posted on the Web) is true, valid or up to date. Beyond providing experiences with the core of chemical computer competencies required of all students is the responsibility that instructors have to expose them to emerging fields of chemical investigation that use computers as the primary tool for their conduct. Significant in this arena are computational chemistry and chemometrics applications. Important uses of computational chemistry include drug design and molecular modeling. Extensions of these types of investigations are used to study biomolecular processes and substrate enzyme interactions. Closely allied to this is the research to develop new algorithms to compute molecular properties by ab initio, semi-empirical, or molecular mechanics methods. Database management and informatics is another example. These fields require a solid chemistry background and strong computer skills. Our students are locked out of these fields when we do not give them adequate exposure to the basic tools and possibilities. This paper presents an overview of the various aspects of computer literacy required of all chemists. It portrays an ideal case scenario, one that might be met if systematic introduction of the various computer competencies is made an integral part of the core curriculum. We know that all or even a significant part of this cannot be done in a short period of time. We suggest that each of us look at our curricula and courses to find places where increased use of computers that demand enhanced skills can be incorporated as integral components for doing the chemistry. The long term aim is to make it as likely that students would reach for a computer to solve a problem or build an experiment as they now are reaching for their calculator or analytical balance.