Computer-aided chemistry

Fig. 5-1 Examples of plastics evaluation in a computer-aided chemistry laboratory.

Mototsugu Yoshida, Computer Aided Chemistry Introduction to New Method for Chemistry Research, Tokyo Kagaku Dozin, Tokyo, 1993. 

Perkin-Elmer Computer-Aided Chemistry Seminar and Exhibition, January 8 and 9, 1981,and personal communication with G. Williams, Perkin-Elmer Sales Engineer Hyman, M Rowe, M.W Determination of the Calorific Value of Coal by Thermogravi-metric Proximate Analysis, J Chem Edn, submitted 1981. 

Finally, we address a widely held opinion—that the growing commer-ciality of software for computer-aided chemistry would be the death knell of QCPE. This small, but important organization at Indiana University has been the mainstay since the early 1960s for distributing donated software at nominal cost to users all over the world. Most of the software is distributed as source code, which is rare among the commercial vendors. 

The number of programs for computational chemistry continues to evolve rapidly. In this compendium, we update and selectively expand the appendix that appeared in Volume 5 of Reviews in Computational Chemistry. The information is provided for the benefit of both developers and consumers of software. The contents are designed to provide a ready reference for researchers as well as newcomers to the field. The aim is to advance computer-aided chemistry by making the tools widely known. 

So despite the failure of the 1970 Conference on Computational Support for Theoretical Chemistry to achieve its aims, computational chemistry flourished during the 1980s. Evidence of this can be found in the appearance of new journals and in the expansion of the literature. A long list of journals and newsletters dedicated to computer-aided chemistry, along with their dates of inception, has been presented by Kenneth Lipkowitz and Donald Boyd, computational chemists and editors of Reviews in Computational Chemistry (see Table 1). Lipkowitz and Boyd also presented data on the number of articles abstracted by the Chemical Abstracts Service from 11 journals covering aspects of computational chemistry. Their data showed a general increase in the number of articles, with some fluctuations, going from approximately 680 in 1978 to approximately 1175 in 1988. ... 

Better software based on all the aforementioned methods together with the sometimes elaborate visualization technology and faster computers of new architectures have helped the spread of computer-aided chemistry. Today the... 

Table 1 Some Journals and Newsletters Dedicated to Computer-Aided Chemistry and Their Dates of Inception ...

The important question of whether any useful products have come from computer-aided chemistry has been addressed. Suffice it to say that the methods, especially QSAR, which we have touched on only lightly here, have helped to bring products to market. More examples are continuing to be disclosed in the literature and at scientific meetings. 

As usual, we conclude the volume with an updated compendium of software of interest to chemists. This is one of the most complete listings of software for computer-aided chemistry anywhere and provides a ready reference for our readers. 

Third, comparisons of the shape were carried out among the substructures with a least square fitting method (19). All the analyses described above were done by using the ACACS (Advanced Computer Aided Chemistry System), which has been developed through the joint cooperation of this company, Sumitomo Pharmaceuticals, and NEC (20). 

With the increasing capabilities of computers and development of new numerical methods, it is now possible to predict polymer properties computationally. In addition to saving time, computer-aided chemistry can sometimes provide new insights into some decomposition mechanisms which are difficult to obtain by experimental techniques. Computer modeling has been used in an increasing number of ways to simulate thermal degradation. A few representative examples are described below. 

Personal CAChe is a stand-alone product which is an affordable entree to computer-aided chemistry techniques, especially for university or educational use. Personal CAChe includes the GUI (including the fragment libraries) and computational modules for MM and EHT. PersonalCAChe with Sen/er Access (Macintosh) and Personal CAChe for Windows can also access CAChe GroupServer on a remote workstation. 

CAChe WorkSystem is a stand-alone advanced computer-aided chemistry package utilizing classical and semiempirical methods it integrates all the modules available in Quantum CAChe with the ProjectLeader Interface. The performance of the CAChe WorkSystem can be increased further by connecting it to CAChe GroupServer. 

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