By Defang Ouyang, Sean C. Smith, Dennis Douroumis, Alfred Fahr, Juergen Siepmann, Martin J. Snowden, Vladimir Torchilin
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Extra info for Computational Pharmaceutics: Application of Molecular Modelling in Drug Delivery
A. (2008) Tailor‐made force fields for crystal‐structure prediction. Journal of Physical Chemistry B, 112 (32), 9810–9829. A. A. (2005) Energy ranking of molecular crystals using density functional theory calculations and an empirical Van Der Waals correction. Journal of Physical Chemistry B, 109 (32), 15531–15541. G. L. (2010) Spontaneous resolution of enantiomers by crystallization: insights from computed crystal energy landscapes. Crystal Growth and Design, 10 (4), 1749–1756. , et al. (2007) Toward the computational design of diastereomeric resolving agents: an experimental and computational study of 1‐phenylethylammonium‐2‐phenylacetate derivatives.
Such structures can be generated in the search when the Z 1 structures are found not to be true minima from examination of the second derivative properties such as elastic tensor or phonon modes. However, there are crystal structures in which different molecules have different hydrogen bonds or different conformations and so intrinsically could only be found in a Z 1 search. Usually only a Z 1 search is worthwhile, unless there is evidence, for example from solid state NMR, that a Z 2 form needs to be structurally characterised.
16 Computational Pharmaceutics Ideally, the final stage of a CSP should be the accurate evaluation of the relative free energies of the different crystal structures at ambient temperature. Until this is possible, we need to be aware of the assumptions that are being made in calculating the relative lattice energies and modify the conclusions as to the relative stability of observed and computer‐ generated structures according to the sensitivity of the relative energies to different models for the crystal energies.