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Conformational analysis
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Most molecules are flexible which means that they have more than one 3D structure. The word conformation is used to describe a 3D structure of a molecule. All possible 3D structures for a molecule can be explored by a conformational analysis. This is usually done using either a systematic search algorithm (best for small and rigid molecules) or a stochastic search algorithm (best for larger or very flexible molecules). In the first case every flexible bond is systematically rotated by a fixed degree, and the resulting conformation is minimised. In the later case a specified number of bonds is randomly rotated and the resulting conformation is again minimised. After the specified number of steps, all the resulting conformations are overlayed (superimposed) and the unique conformations are saved and sorted after relativ conformational energy.
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In this example a conformational analysis has been performed on the molecule from the previous example. All flexible bonds was rotated and the central ring was ring-opened. 72 conformations was found within 50 kj/mol of the global energy minima.
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