1. Conformational analysis

1.1 Force fields (mechanical versus quantum)

Force-field methods (or molecular mechanics) are used to reproduce the structural properties of a molecule . They consider only the positions of the nuclei and do not directly integrate electronic characteristics. This is a major point of difference with quantum methods. This simplification makes molecular mechanics particularly well-suited to modeling large-scale systems such as macromolecules, but also, for simple molecules, to determining the conformational space associated with a chemical compound. The basic parameter in...