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A Method for Multiconformational Modeling of the Three‐Dimensional Shape of a Molecule

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Abstract

A method for multiconformational modeling of the three‐dimensional shape of a molecule is proposed that includes search for conformers, their optimum superposition, and analysis of spatial features of the resulting structure. The method allows one to determine features of various molecular conformations of compounds under study, to assess the contributions of conformers to particular properties of the substance, to evaluate the space occupied by the molecule, and to compare the average size of the multiconformational model of the molecule with the sizes of the most stable conformations. The potentials of the model are illustrated by density calculations for 137 organic liquids.

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Authors and Affiliations

  1. Chelyabinsk State University, Chelyabinsk

    E. V. Bartashevich, V. A. Potemkin, M. A. Grishina & A. V. Belik

  2. Institute of Organic Synthesis, Ural Branch, Russian Academy of Sciences, Ekaterinburg

    E. V. Bartashevich, V. A. Potemkin, M. A. Grishina & A. V. Belik

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  1. E. V. Bartashevich
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  2. V. A. Potemkin
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  3. M. A. Grishina
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  4. A. V. Belik
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Bartashevich, E.V., Potemkin, V.A., Grishina, M.A. et al. A Method for Multiconformational Modeling of the Three‐Dimensional Shape of a Molecule. Journal of Structural Chemistry 43, 1033–1039 (2002). https://doi.org/10.1023/A:1023611131068

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