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

Authors

  • Imre Berente,

    Corresponding author
    1. Institute of Chemistry, Eötvös Loránd University, Pázmány Péter St. 1A, H-1117 Budapest, Hungary
    • Institute of Chemistry, Eötvös Loránd University, Pázmány Péter St. 1A, H-1117 Budapest, Hungary
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  • Eszter Czinki,

    1. Institute of Chemistry, Eötvös Loránd University, Pázmány Péter St. 1A, H-1117 Budapest, Hungary
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  • Gábor Náray-szabó

    1. Institute of Chemistry, Eötvös Loránd University, Pázmány Péter St. 1A, H-1117 Budapest, Hungary
    2. Protein Modeling Group, Hungarian Academy of Sciences, Eötvös Loránd University, Pázmány Péter St. 1A, H-1117 Budapest, Hungary
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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. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

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