Molecular recognition and crystal energy landscapes: an X-ray and computational study of caffeine and other methylxanthines.

@article{Carlucci2004MolecularRA,
  title={Molecular recognition and crystal energy landscapes: an X-ray and computational study of caffeine and other methylxanthines.},
  author={Lucia Carlucci and A. Gavezzotti},
  journal={Chemistry},
  year={2004},
  volume={11 1},
  pages={271-9}
}
We introduce a new approach to crystal-packing analysis, based on the study of mutual recognition modes of entire molecules or of molecular moieties, rather than a search for selected atom-atom contacts, and on the study of crystal energy landscapes over many computer-generated polymorphs, rather than a quest for the one most stable crystal structure. The computational tools for this task are a polymorph generator and the PIXEL density sums method for the calculation of intermolecular energies… CONTINUE READING

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