Molecular modeling annual

, Volume 1, Issue 4, pp 176–187 | Cite as

A Detailed Study of VESPA Electrostatic Potential-Derived Atomic Charges

  • Bernd Beck
  • Timothy Clark
  • Robert C. Glen
FULL PAPER

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.

Keywords Computational chemistry, potential derived charges, orientational and conformational dependence 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1995

Authors and Affiliations

  • Bernd Beck
    • 1
  • Timothy Clark
    • 1
  • Robert C. Glen
    • 2
  1. 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
  2. 2.Wellcome Research Laboratories, Langley Park, Beckenham, Kent, BR3 3BS, United Kingdom, Present address: Tripos Inc., 1699 South Hanley Road, St. Louis, MO 63144, USAUK

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