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

Crina-Maria Ionescu, David Sehnal, Francesco L. Falginella, Purbaj Pant, Lukáš Pravda, Tomáš Bouchal, Radka Svobodová Vařeková, Stanislav Geidl, Jaroslav Koča
2015 Journal of Cheminformatics  
Results: 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  ...  Partial 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  ...  Acknowledgements This work was supported by the Grant Agency of the Czech Republic [13-25401S] and the European Community's Seventh Framework Programme  ... 
doi:10.1186/s13321-015-0099-x pmid:26500704 pmcid:PMC4613891 fatcat:noeabmfmb5g3tjtgyjngrj4gx4