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Is the crystallisation of pharmaceutical molecules controlled by thermodynamics or kinetics?

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Computational methods of predicting the crystal structure of an organic molecule from the chemical diagram have been based on the assumption that it will be the thermodynamically most stable structure. Such crystal structure prediction (CSP) methods often generate a range of crystal structures that are close in energy, with some of the thermodynamically competitive structures being observed as polymorphs. Now that CSP methods can be applied to small drug molecules, we have been testing how these calculations can be used as a complement to industrial solid form screening. This helps predict possible polymorphs, but also brings into focus many questions about the causes and control of polymorphism. Why don’t we find more polymorphs? Can the most thermodynamically stable structure always be found?

This talk is part of the Materials Chemistry Research Interest Group series.

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