Validation of solvate and cocrystal structure prediction

What is it about?

The paper further validates our previously published methodology (http://goo.gl/dVKnDo) for exploring cocrystallisation of organic molecules by computational methods. We examine the use of global lattice energy searches to predict: i) whether two molecules will cocrystallise; ii) the most stable composition of a cocrystal and iii) the crystal structure of the cocrystal. The methods are then used to help determine the structure of a crystal of theobromine with acetic acid.

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Why is it important?

The results show that lattice energy calculations are a good indicator for whether two molecules will want to crystallise into a multicomponent crystal (cocrystal or solvate). This approach can now be used either to explore previously unobserved combinations of molecules in computationally directed approaches to crystal engineering. See http://goo.gl/beOIAt for a recent example of a predicted structure subsequently being formed.