ABSTRACT
Molecular mechanics in the broader sense of the term is a computational technique that is, among others, particularly suited for determining at the molecular level the interactions at the interface of well-defined polymers. It has already been used in many fields-for instance, to calculate the most stable conformation (i.e., the conformation of minimum energy) of biological materials such as proteins; for the effects of oxygen, carbon monoxide, and carbon dioxide on the functioning of the heme of respiratory proteins; for the design and activity forecasting of pharmacological drugs or other biologically active materials to fit the active sites of enzymes; to determine the structure of a variety of high-technology materials, and to determine the structure and properties of a variety of synthetic and natural polymers; and even to model homogeneous and heterogeneous catalytic processes. The variety and number of applications of this technique in the past few years have indeed been great and it has positively influenced many fields of science.
