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A Detailed Study of VESPA Electrostatic Potential-Derived Atomic Charges

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Abstract

VESPA, an improved semiempirical method for the calculation of electrostatic potential-derived atomic charges has been tested. It is shown that this approach is even less dependent upon molecular orientation than "high density" CHELPG ab initio ESP-derived charges. The conformational dependence of VESPA charges has been investigated for rotation around the C-N bond in formamide and 11 different conformers of glycerolphosphorylcholine. The results obtained are also compared to the corresponding ab initio values. Finally, VESPA is used to calculate electrostatic potential-derived charges for bioorganic molecules. We discuss the abilities and the limitations of ESP charges in this area.

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Authors and Affiliations

  1. Computer-Chemie-Centrum, Institut für Organische Chemie, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 24, D-91052 Erlangen, Germany (clark@organik.uni-erlangen.de), , , , , , DE

    Bernd Beck & Timothy Clark

  2. Wellcome Research Laboratories, Langley Park, Beckenham, Kent, BR3 3BS, United Kingdom, Present address: Tripos Inc., 1699 South Hanley Road, St. Louis, MO 63144, USA, , , , , , UK

    Robert C. Glen

Authors
  1. Bernd Beck
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  2. Timothy Clark
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  3. Robert C. Glen
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Received: 5 October 1995/ Accepted: 20 October 1995

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Beck, B., Clark, T. & Glen, R. A Detailed Study of VESPA Electrostatic Potential-Derived Atomic Charges. J Mol Model 1, 176–187 (1995). https://doi.org/10.1007/s008940050014

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  • DOI: https://doi.org/10.1007/s008940050014

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