Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges

Area of Science:

• Computational chemistry
• Chemoinformatics
• Bioinformatics

Background:

• Partial atomic charges are crucial for modeling molecular electrostatic distributions and interactions.
• Numerous computational methods exist for calculating partial atomic charges, with empirical approaches offering a balance of speed and accuracy.
• The demand for efficient and versatile tools for charge calculation is high across various scientific disciplines.

Purpose of the Study:

• To introduce Atomic Charge Calculator II (ACC II), a novel web application for calculating partial atomic charges.
• To provide a comprehensive platform implementing a wide range of empirical charge calculation methods.
• To facilitate the analysis of molecular electrostatics for diverse molecular structures, including large macromolecules.

Main Methods:

• ACC II implements 17 distinct empirical charge calculation methods.
• The application supports calculations for all molecule types.
• It integrates the LiteMol viewer for intuitive charge visualization.

Main Results:

• ACC II enables rapid calculation of partial atomic charges, even for large molecular systems.
• The web server offers a straightforward setup for obtaining high-quality partial charges.
• A diverse selection of 17 empirical methods, including QEq, EEM, EQeq, EQeq+C, and PEOE, are available.

Conclusions:

• ACC II is a valuable and user-friendly web application for calculating partial atomic charges.
• It enhances the capabilities of computational chemistry, chemoinformatics, and bioinformatics by providing efficient electrostatic analysis tools.
• The application's accessibility and comprehensive method implementation make it a significant resource for researchers.