Crystal structure prediction of flexible molecules

What is it about?

The paper presents an approach to predicting crystal structures of molecules that can adopt multiple conformations, breaking the computational process down into its key stages. The process is illustrated using the drug molecule phenobarbital, which is known to crystallise in several crystal structures (polymorphs).

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Why is it important?

Computational methods for crystal structure prediction have been developing rapidly, but applications to flexible molecules have been limited by difficulties in dealing with multiple conformations and modelling of how molecular geometry is influenced by its crystalline environment. We present a simple general approach to predicting crystal structures of flexible molecules and show successful calculations on the pharmaceutical phenobarbital.