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,...
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Conformational analysis
Intermolecular interactions: biological affinity and free energy variation
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