Comparison of Molecular Geometry Optimization Methods Based on Molecular Descriptors

Various methods (Hartree–Fock methods, semi-empirical Density Functional Theory, Molecular Mechanics) used to optimize a molecule structure feature the same basic approach but differ in mathematical approximations used. The geometry optimization procedure calculates energy at an initial of and then proceeds search new with lower energy. Using 3D structures collected from PubChem database, 20 amino acid calculations were performed several methods. purpose study was analyze these (39) find relationship between them determine which use under different circumstances. Cluster analysis principal component evaluate similarities results after can classified into three main groups be selected accordingly solve types problems.