Abstract
The investigation of low-energy conformations of molecules or substructures is fundamental to the process bf molecular modelling. A number of computational procedures exist for this purpose, but suffer from some operational or scientific limitations. These primarily concern the size of molecules that can be processed, availability of relevant and reliable force-field parameters, or on the need to postulate a number of starting geometries so as to scan the whole of conformational space. It is reasonable to assume, however, that conformations observed in crystal structures are close to one or more minima on the potential energy hypersurface. The Cambridge Structural Database (CSD: Allen et al., 1984) now contains 3D crystallographic data for some 73000 organocarbon compounds. It represents an ever-growing compendium of conformational information over a very broad chemical spectrum: a common chemical substructure may well occur in several hundred of these crystal structures. It is therefore necessary to develop rapid automatic techniques by which such large datasets may be sorted into conformational subgroups. These subgroups may then be ranked in order of their population; if two or more well-populated subgroups exist, then a representative or averaged conformation from each may be used as an (energetically accessible) alternative in model building.
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Allen, F.H., Doyle, M.J. (1990). The Cambridge Structural Database in Molecular Modeling: Systematic Conformational Analysis from Crystallographic Data. In: Bugg, C.E., Ealick, S.E. (eds) Crystallographic and Modeling Methods in Molecular Design. Springer, New York, NY. https://doi.org/10.1007/978-1-4612-3374-9_15
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DOI: https://doi.org/10.1007/978-1-4612-3374-9_15
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