Computational chemistry research opportunities

A rough sense of the size of the field of computational chemistry can be gained from an observation of an electronic mail network, called the Computational Chemistry List, which went into operation on January 11, 1991, at the Ohio Supercomputer Center. The list was created as a means of providing computational chemistry researchers an opportunity to exchange information and experience. Within a year, the list had 871 direct subscribers in 30 different countries, although because of the use of electronic-mail exploders at numerous institutions, the true number may have been well above 1000. Clearly, computational chemistry had caught on. 

With this introduction to the methods of computational chemistry, the attention of this paper will now turn to specific applications related to the chemistry of lignin. As promised at the beginning of this paper, the discussion will address not only the capabilities and opportunities that may accrue from this type of research, but will also consider the limitations of the techniques. 

There is thus no guarantee that computational modeling will resolve a research question such is the nature of research. But as with much of curiosity-driven science, a modeling calculation may be worth investigating and could be very revealing. We have tried to show the opportunities of computational chemistry, but we want the readers to embark on these experiments with their eyes wide open. Your first computer experiments may not work as you hoped, but just as in the case of laboratory experiments, persistence can pay off. If an experimental procedure or technique did not work for you the first time you tried it, you would not shun it forever. Likewise with computational chemistry experiments, if you do not get a satisfactory answer the first time you try it, do not assume the whole field is useless. 

The Symposium on Supercomputers and Chemistry was organized because we believed that the time was opportune to bring together computer professionals and chemical researchers from several fields to discuss the needs, the opportunities, the accumulating experience, and the novel characteristics of supercomputers in chemical research. This symposium was held at the National Meeting of the American Chemical Society in Las Vegas, Nevada, in August 1980, under the cosponsorship of the ACS Division of Computers in Chemistry, the ACS Division of Physical Chemistry, and the U.S. National Resource for Computation in Chemistry. The speakers included representatives of major computer vendors, several from major U.S. national and industrial research laboratories, representatives of national laboratories in Britain and Japan, and others from universities in the United States, Britain, and Canada. 

National Academy of Sciences-National Research Council, Planning Committee for a National Resource for Computation in Chemistry, The Proposed National Resource for Computation in Chemistry A User-Oriented Facility. National Academy of Sciences, Washington, DC, 1975, pp. iv-3. See also. National Academy of Sciences-National Research Council, Planning Committee for a National Resource for Computation in Chemistry, Needs and Opportunities for the National Center for Computation in Chemistry (NRCC). National Academy of Sciences, Washington, DC, 1976. 

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