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Journal of Computer-Aided Molecular Design

, Volume 8, Issue 6, pp 653–668 | Cite as

Extended electron distributions applied to the molecular mechanics of some intermolecular interactions

  • J. G. Vinter
Research Papers

Summary

Extended electron distributions (XEDs) have been added to the molecular mechanics Coulombic term and applied to a selection of intermolecular interactions. The results from this approach have been compared with the commonly used atom-centred charges and more rigorous AM1-derived natural atom orbital point densities. The use of XEDs generally improves the simulation of experimental and ab initio results over the other two charge allocations and corrects geometries in those cases for which the others yield wrong results.

Key words

Molecular mechanics Charge Coulombic energy Intermolecular interaction 

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Copyright information

© ESCOM Science Publishers B.V 1994

Authors and Affiliations

  • J. G. Vinter
    • 1
  1. 1.Cambridge Centre for Molecular Recognition, Department of ChemistryUniversity of CambridgeCambridgeU.K.

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