ArticleJournal of cheminformatics2015
AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules.
Article in Journal of cheminformatics, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed.
- Atomic Charge Calculator III: a modern platform for calculating partial atomic charges.Nucleic acids research · 2026Article
- Contrasting Sonodegradation and Anodic Oxidation of Sulfonamides in Water: Degradation Routes, Matrix Effects, and Theoretical Study.Molecules (Basel, Switzerland) · 2026Article
- PDBCharges: Quantum-Mechanical Partial Atomic Charges for PDB Structures.Nucleic acids research · 2025Article
- Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids-An Overview.Molecules (Basel, Switzerland) · 2024Review
- αCharges: partial atomic charges for AlphaFold structures in high quality.Nucleic acids research · 2023Article
- Cyclodextrin-Based Displacement Strategy of Sterigmatocystin from Serum Albumin as a Novel Approach for Acute Poisoning Detoxification.International journal of molecular sciences · 2023Article
- A quick solvation energy estimator based on electronegativity equalization.Journal of computational chemistry · 2023Article
- Article
- Major anthocyanins in elderberry effectively trap methylglyoxal and reduce cytotoxicity of methylglyoxal in HepG2 cell line.Food chemistry: X · 2022Article
- First-Principles Simulation of Dielectric Function in Biomolecules.Materials (Basel, Switzerland) · 2021Article
- Systematic optimization of a fragment-based force field against experimental pure-liquid properties considering large compound families: application to oxygen and nitrogen compounds.Physical chemistry chemical physics : PCCP · 2021Article
- Enzymes, Reacting with Organophosphorus Compounds as Detoxifiers: Diversity and Functions.International journal of molecular sciences · 2021Review
- Extending the applicability of P3D for structure determination of small molecules.Magnetic resonance (Gottingen, Germany) · 2021Article
- Indomethacin Increases Quercetin Affinity for Human Serum Albumin: A Combined Experimental and Computational Study and Its Broader Implications.International journal of molecular sciences · 2020Article
- Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges.Nucleic acids research · 2020Article
- Exploring the activity of polyamine analogues on polyamine and spermine oxidase: methoctramine, a potent and selective inhibitor of polyamine oxidase.Journal of enzyme inhibition and medicinal chemistry · 2019Article
- The Effect of Flavonoid Aglycones on the CYP1A2, CYP2A6, CYP2C8 and CYP2D6 Enzymes Activity.Molecules (Basel, Switzerland) · 2019Article
- Lipid⁻Protein Interactions in Niemann⁻Pick Type C Disease: Insights from Molecular Modeling.International journal of molecular sciences · 2019Article
- Insulin adsorption on functionalized silica surfaces: an accelerated molecular dynamics study.Journal of molecular modeling · 2018Article
- Warfarin and Flavonoids Do Not Share the Same Binding Region in Binding to the IIA Subdomain of Human Serum Albumin.Molecules (Basel, Switzerland) · 2017Article
Corrections and comments
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Authors and funding
9 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundPartial atomic charges are a well-established concept, useful in understanding and modeling the chemical behavior of molecules, from simple compounds, to large biomolecular complexes with many reactive sites.
resultsThis paper introduces AtomicChargeCalculator (ACC), a web-based application for the calculation and analysis of atomic charges which respond to changes in molecular conformation and chemical environment. ACC relies on an empirical method to rapidly compute atomic charges with accuracy comparable to quantum mechanical approaches. Due to its efficient implementation, ACC can handle any type of molecular system, regardless of size and chemical complexity, from drug-like molecules to biomacromolecular complexes with hundreds of thousands of atoms. ACC writes out atomic charges into common molecular structure files, and offers interactive facilities for statistical analysis and comparison of the results, in both tabular and graphical form.
conclusionsDue to high customizability and speed, easy streamlining and the unified platform for calculation and analysis, ACC caters to all fields of life sciences, from drug design to nanocarriers. ACC is freely available via the Internet at http://ncbr.muni.cz/ACC.
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