Kirchhoff atomic charges fitted to multipole moments: implementation for a virtual screening system
Related Experiment Video
Updated: Feb 10, 2026

Picometer-Precision Atomic Position Tracking through Electron Microscopy
Published on: July 3, 2021
Olexander Yakovenko1, Alexander A Oliferenko, Volodymyr G Bdzhola
1Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, 150 Zabolotny street, Kyiv 03143, Ukraine.
Abstract:
The Kirchhoff charge model is a viable method of generating inexpensive and electrostatically reasonable atomic charges for molecular mechanical force fields. The charging method uses a computationally fast algorithm based on the principle of electronegativity relaxation. Parameters of the method, orbital electronegativities and hardnesses, are fitted to reproduce reference, ab initio calculated dipole and quadrupole moments of a representative training set of neutral and charged organic molecules covering most medicinal chemistry relevant bonding situations. Transferability and accuracy of the derived parameters are confirmed on an external test set. Comparisons to other charge models are made. Implementation of the new Kirchhoff charges into a virtual screening engine is elucidated.
Related Concept Videos
Atomic Radii and Effective Nuclear Charge
Formal Charges
Bond Polarity, Dipole Moment, and Percent Ionic Character
Atomic Nuclei: Nuclear Magnetic Moment
Ions and Ionic Charges
Kirchhoff's Rules
Kirchhoff's first rule is called the junction rule. A junction, also known as a node, is a connection of three or more wires. The rule states that the sum of all currents entering a junction must equal the sum of all currents leaving the junction.

