Recent Trends in Molecular Mechanics Calculations

Abstract

The Committee on the Future Trends of Chemical Research of the Chemical Society of Japan recently published the final report, which contained a Chapter titled “The Role of Computers in Chemistry”. In this Chapter are described the following predictions: “While the role of computers in chemistry will undoubtedly continue to become more and more important, one of the most promising research fields that are considered to be crucial for the future of chemistry is the theoretical calculations and their applications with the aid of computers.” Theoretical chemical methods that fit particularly well with computer are the molecular orbital calculation and the molecular mechanics calculation. The former is described in detail elsewhere in this Symposium on Paper. For the latter, which may be best called as a computerized molecular modelling, the technical aspects including specific applications also are described elsewhere in this Symposium. This article is a general introduction to those articles and concentrats on the basic aspects and the prospects. © 1987, The Society of Synthetic Organic Chemistry, Japan. All rights reserved.