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@article{1669836, author = {Raček, Tomáš and Schindler, Ondřej and Toušek, Dominik and Horský, Vladimír and Berka, Karel and Koča, Jaroslav and Svobodová, Radka}, article_location = {Oxford}, article_number = {W1}, doi = {http://dx.doi.org/10.1093/nar/gkaa367}, keywords = {partial atomic charges; molecular structures; non-QM charge calculation methods; electrostatics; chemoinformatics}, language = {eng}, issn = {0305-1048}, journal = {Nucleic acids research}, title = {Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges}, url = {https://doi.org/10.1093/nar/gkaa367}, volume = {48}, year = {2020} }
TY - JOUR ID - 1669836 AU - Raček, Tomáš - Schindler, Ondřej - Toušek, Dominik - Horský, Vladimír - Berka, Karel - Koča, Jaroslav - Svobodová, Radka PY - 2020 TI - Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges JF - Nucleic acids research VL - 48 IS - W1 SP - "W591"-"W596" EP - "W591"-"W596" PB - Oxford University Press SN - 03051048 KW - partial atomic charges KW - molecular structures KW - non-QM charge calculation methods KW - electrostatics KW - chemoinformatics UR - https://doi.org/10.1093/nar/gkaa367 L2 - https://doi.org/10.1093/nar/gkaa367 N2 - 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. ER -
RAČEK, Tomáš, Ondřej SCHINDLER, Dominik TOUŠEK, Vladimír HORSKÝ, Karel BERKA, Jaroslav KOČA a Radka SVOBODOVÁ. Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges. \textit{Nucleic acids research}. Oxford: Oxford University Press, 2020, roč.~48, W1, s.~''W591''-''W596'', 6 s. ISSN~0305-1048. Dostupné z: https://dx.doi.org/10.1093/nar/gkaa367.
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