Atomic Charge Calculator III: a modern platform for calculating partial atomic charges.

Area of Science:

• Computational chemistry
• Chemoinformatics
• Bioinformatics

Background:

• Partial atomic charges are crucial for understanding molecular electrostatic properties and interactions.
• Fast and accurate empirical methods for calculating these charges are essential for various scientific disciplines.
• Previous versions of the Atomic Charge Calculator have been valuable resources.

Purpose of the Study:

• To introduce Atomic Charge Calculator III (ACC III), an advanced web application for computing partial atomic charges.
• To provide a comprehensive tool supporting diverse molecular systems and a wide range of empirical charge calculation methods.
• To enhance the accessibility and usability of partial atomic charge calculations for researchers.

Main Methods:

• Implementation of 20 established and state-of-the-art empirical charge calculation methods, including SQE+qp with updated parameters.
• Integration of the Mol* viewer for interactive 3D visualization of molecular structures and charge distributions.
• Development of a web interface, a programmatic API, and a command-line version for flexible deployment.

Main Results:

• ACC III successfully computes partial atomic charges for small organic molecules and proteins.
• The platform enables embedding computed charges into mmCIF files, adhering to FAIR data principles.
• The tool offers seamless integration into automated workflows and supports community-standard data distribution.

Conclusions:

• ACC III represents a significant advancement in computational tools for molecular electrostatic analysis.
• The application's accessibility, comprehensive features, and FAIR data support will benefit computational chemistry, chemoinformatics, and bioinformatics.
• The freely available, no-login service promotes widespread adoption and collaboration in molecular sciences.