Applications of molecular mechanics

The classical introduction to molecular mechanics calculations. The authors describe common components of force fields, parameterization methods, and molecular mechanics computational methods. Discusses th e application of molecular mechanics to molecules comm on in organic,and biochemistry. Several chapters deal w ith thermodynamic and chemical reaction calculations. 

An example of the application of molecular mechanics in the investigation of chemical reactions is a study of the correlation between steric strain in a molecule and the ease of rupture of carbon-carbon bonds. For a series of hexasubstituted ethanes, it was found that there is a good correlation between the strain calculated by the molecular mechanics method and the rate of thermolysis. Some of the data are shown in Table 3.3. 

Osawa, E., Applications of Molecular Mechanics Calculations to Organic Chemistry, 13, 117. 

APPLICATION OF MOLECULAR MECHANICS CALCULATIONS 3. Nitrogen-Containing Molecules... 

This section illustrates several interesting applications of molecular mechanics to problems involving areas other than conformational analysis and reaction mechanisms. 

APPLICATION OF MOLECULAR MECHANICS CALCULATIONS Vn. CALCULATIONS OF UNKNOWN MOLECULES... 

The second chapter, by E. Osawa and H. Musso, is entitled Application of Molecular Mechanics Calculations to Organic Chemistry. It describes the force field models presently in use as well as their scope and limitations. The authors survey the applications of these models to conformational analysis, to reaction mechanisms, to the analysis of NMR spectra, and to the design of medicinal agents. 

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