Detailed Information on Publication Record
2019
AtomicChargeCalculator II
RAČEK, Tomáš, Ondřej SCHINDLER, Vladimír HORSKÝ, Jaroslav KOČA, Dominik TOUŠEK et. al.Basic information
Original name
AtomicChargeCalculator II
Authors
RAČEK, Tomáš (203 Czech Republic, belonging to the institution), Ondřej SCHINDLER (203 Czech Republic, belonging to the institution), Vladimír HORSKÝ (203 Czech Republic, belonging to the institution), Jaroslav KOČA (203 Czech Republic, belonging to the institution), Dominik TOUŠEK (203 Czech Republic, belonging to the institution) and Radka SVOBODOVÁ VAŘEKOVÁ (203 Czech Republic, guarantor, belonging to the institution)
Edition
ELIXIR CZ Annual Conference 2019, 2019
Other information
Language
English
Type of outcome
Konferenční abstrakt
Field of Study
10201 Computer sciences, information science, bioinformatics
Country of publisher
Czech Republic
Confidentiality degree
není předmětem státního či obchodního tajemství
RIV identification code
RIV/00216224:14740/19:00111276
Organization unit
Central European Institute of Technology
ISBN
978-80-86241-61-6
Keywords in English
Partial atomic charge; AtomicChargeCalculator
Tags
Změněno: 26/3/2020 16:50, Mgr. Pavla Foltynová, Ph.D.
Abstract
V originále
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.
Links
LQ1601, research and development project |
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