ArticleNucleic acids research2020
Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges.
Article in Nucleic acids research, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
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24 citing papers in PubMed.
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- Investigation of a squaramide motif as a bioisostere of the amino-acid group of S-adenosyl-L-methionine and its functional impact on RNA methylation.Communications chemistry · 2025Article
- PDBCharges: Quantum-Mechanical Partial Atomic Charges for PDB Structures.Nucleic acids research · 2025Article
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- PolyPal: A Python Package for Molecular Dynamics Simulation of Amorphous Polymers.Journal of chemical theory and computation · 2025Article
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- SHP-1 Variants Broaden the Understanding of pH-Dependent Activities in Protein Tyrosine Phosphatases.JACS Au · 2024Article
- Stability Oracle: a structure-based graph-transformer framework for identifying stabilizing mutations.Nature communications · 2024Article
- Biosensor and machine learning-aided engineering of an amaryllidaceae enzyme.Nature communications · 2024Article
- Utilizing biological experimental data and molecular dynamics for the classification of mutational hotspots through machine learning.Bioinformatics advances · 2024Article
- A Neural-Network-Optimized Hydrogen Peroxide Pairwise Additive Model for Classical Simulations.Journal of chemical theory and computation · 2023Article
- αCharges: partial atomic charges for AlphaFold structures in high quality.Nucleic acids research · 2023Article
- Interaction of Phospholipid, Cholesterol, Beta-Carotene, and Vitamin C Molecules in Liposome-Based Drug Delivery Systems: AnAdvances in pharmacological and pharmaceutical sciences · 2023Article
Corrections and comments
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Partial atomic charges serve as a simple model for the electrostatic distribution of a molecule that drives its interactions with its surroundings. Since partial atomic charges are frequently used in computational chemistry, chemoinformatics and bioinformatics, many computational approaches for calculating them have been introduced. The most applicable are fast and reasonably accurate empirical charge calculation approaches. Here, we introduce Atomic Charge Calculator II (ACC II), a web application that enables the calculation of partial atomic charges via all the main empirical approaches and for all types of molecules. ACC II implements 17 empirical charge calculation methods, including the highly cited (QEq, EEM), the recently published (EQeq, EQeq+C), and the old but still often used (PEOE). ACC II enables the fast calculation of charges even for large macromolecular structures. The web server also offers charge visualization, courtesy of the powerful LiteMol viewer. The calculation setup of ACC II is very straightforward and enables the quick calculation of high-quality partial charges. The application is available at https://acc2.ncbr.muni.cz.
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