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Published Articles >> Table of Contents >> Abstract
28th Hawaii International Conference on System Sciences (HICSS'95)
p. 237
Computer-aided design of crystalline drugs
A.V. Dzyabchenko, Karpov Inst. of Phys. Chem., Moscow, Russia
V. Agafonov, Karpov Inst. of Phys. Chem., Moscow, Russia
Full Article Text:
 
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/HICSS.1995.375333
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| Abstract |
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A method to predict crystal structures of crystalline drugs by systematic searching for minimum-energy packings is outlined. It bases on the use of the observed space-group occurrence factors to postulate crystal symmetry. The search region is chosen within the fundamental unit of multi-dimensional crystal-structure parameter space, including the cell parameters and rigid-body molecular parameters. A version of the accelerated convergence method for lattice energy, and a multi-step structure optimization technique realized in the PMC (Packing of Molecules in Crystal) program are used in practical calculations. The calculated packings are tested for their similarity and occurrence of implicit symmetry with the CRYCOM (CRYstal COMparison) program. As a numerical example, the computational study of crystal structure polymorphism piracetam, aimed at the structure prediction of its metastable form, is reported.
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 Additional Information
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Index Terms- chemistry computing; chemistry; crystal structure; CAD; optimisation; polymorphism; computer-aided design; crystalline drugs; crystal structure prediction; searching; minimum-energy packings; observed space-group occurrence factors; crystal symmetry; search region; multidimensional crystal-structure parameter space; cell parameters; rigid-body molecular parameters; accelerated convergence method; lattice energy; multi-step structure optimization technique; Packing of Molecules in Crystal; PMC program; implicit symmetry; CRYCOM; crystal comparison program; computational study; crystal structure polymorphism piracetam; metastable form
Citation:
A.V. Dzyabchenko, V. Agafonov,
"Computer-aided design of crystalline drugs,"
hicss,
p. 237,
28th Hawaii International Conference on System Sciences (HICSS'95),
1995
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