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AtomicChargeCalculator II

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RAČEK Tomáš SCHINDLER Ondřej HORSKÝ Vladimír KOČA Jaroslav TOUŠEK Dominik SVOBODOVÁ VAŘEKOVÁ Radka

Rok publikování 2019
Druh Konferenční abstrakty
Fakulta / Pracoviště MU

Středoevropský technologický institut

Citace
Popis Partial atomic charges are an important theoretical concept used in computational chemistry, cheminformatics, or structural biology. They cannot be measured; however, their values might be computed. Contrary to the time-consuming quantum-mechanical approaches, empirical methods provide a reasonably accurate and fast alternative. Unfortunately, many of these methods have no available implementation, and when they do, it is generally not user-friendly, nor accessible online. Based on the idea of the original AtomicChargeCalculator, its improved second version (ACC II) features another 16 empirical methods and dramatically simplifies the user interface to facilitate the process of setting up the whole computation. Integrating the LiteMol component, ACC II visualizes computed charges for both small and protein molecules. The application is freely available at http://ncbr.muni.cz/ACC_II.
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