A combined electronegativity equalization and electrostatic potential fit method for the determination of atomic point charges

Imre Berente, Eszter Czinki, Gábor Náray-Szabó

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13 Citations (Scopus)

Abstract

We report an approach for the determination of atomic monopoles of macromolecular systems using connectivity and geometry parameters alone. The method is appropriate also for the calculation of charge distributions based on the quantum mechanically determined wave function and does not suffer from the mathematical instability of other electrostatic potential fit methods.

Original languageEnglish
Pages (from-to)1936-1942
Number of pages7
JournalJournal of Computational Chemistry
Volume28
Issue number12
DOIs
Publication statusPublished - Sep 1 2007

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Keywords

  • Atomic charges
  • Electronegativity
  • Electrostatic potential
  • Macromolecules

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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