Abstract:
The unique DipolarCalc software system is presented, which makes it possible to calculate the polarization of biomolecules through the total dipole moment of chemical bonds of “functional topological atoms” (FTA). The program implements a user-friendly interface that provides intuitive data entry and visualization of calculation results, as well as uses analytical expressions that allow accurate calculations to be performed in real time. The presented software package is aimed at use in computational biology and provides researchers with a convenient tool for modeling intramolecular and intermolecular interactions of biological molecular structures.
Keywords:software system, polarization of molecular structures, dipole moment of chemical bond, polarization.
UDC:
51-76
Presented:A. L. Semenov Received: 14.02.2025 Revised: 19.03.2025 Accepted: 19.03.2025
