Publication details

AtomicChargeCalculator: Interactive Web-based calculation of atomic charges in large biomolecular complexes and drug like molecules

Authors

IONESCU Crina-Maria SEHNAL David FALGINELLA Francesco Luca PANT Purbaj PRAVDA Lukáš BOUCHAL Tomáš SVOBODOVÁ VAŘEKOVÁ Radka GEIDL Stanislav KOČA Jaroslav

Type Article in Periodical
Magazine / Source Journal of Cheminformatics
MU Faculty or unit

Faculty of Science

Citation
Web http://dx.doi.org/10.1186/s13321-015-0099-x
Doi http://dx.doi.org/10.1186/s13321-015-0099-x
Field Biochemistry
Keywords Conformationally dependent atomic charges; Biomacromolecules; Drug-like molecules; Paracetamol; Benzoic acids; Protegrin; Proteasome; Allostery; Chemical reactivity
Description This 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.
Related projects: