a 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
Name: CEITEC 2020 (Acronym: CEITEC2020)
Investor: Ministry of Education, Youth and Sports of the CR