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A combined electronegativity equalization and electrostatic potential fit method for the determination of atomic point charges |
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| Authors: | Berente Imre Czinki Eszter Náray-Szabó Gábor |
| Affiliation: | 1. Institute of Chemistry, E?tv?s Loránd University, Pázmány Péter St. 1A, H‐1117 Budapest, Hungary;2. Protein Modeling Group, Hungarian Academy of Sciences, E?tv?s Loránd University, Pázmány Péter St. 1A, H‐1117 Budapest, Hungary |
| 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. |
| Keywords: | atomic charges electrostatic potential electronegativity macromolecules |
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