Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F20%3A73604015" target="_blank" >RIV/61989592:15310/20:73604015 - isvavai.cz</a>
Alternative codes found
RIV/00216224:14740/20:00115952
Result on the web
<a href="https://academic.oup.com/nar/article/48/W1/W591/5836772" target="_blank" >https://academic.oup.com/nar/article/48/W1/W591/5836772</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1093/nar/gkaa367" target="_blank" >10.1093/nar/gkaa367</a>

Result language
angličtina
Original language name
Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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