AtomicChargeCalculator: Interactive Web-based calculation of atomic charges in large biomolecular complexes and drug like molecules
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F15%3A00081192" target="_blank" >RIV/00216224:14310/15:00081192 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1186/s13321-015-0099-x" target="_blank" >http://dx.doi.org/10.1186/s13321-015-0099-x</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1186/s13321-015-0099-x" target="_blank" >10.1186/s13321-015-0099-x</a>
Alternative languages
Result language
angličtina
Original language name
AtomicChargeCalculator: Interactive Web-based calculation of atomic charges in large biomolecular complexes and drug like molecules
Original language description
This paper introduces AtomicChargeCalculator (ACC), a web-based application for the calculation and analysis of atomic charges which respond to changes in molecular conformation and chemical environment. ACC relies on an empirical method to rapidly compute atomic charges with accuracy comparable to quantum mechanical approaches. Due to its efficient implementation, ACC can handle any type of molecular system, regardless of size and chemical complexity, from drug-like molecules to biomacromolecular complexes with hundreds of thousands of atoms. ACC writes out atomic charges into common molecular structure files, and offers interactive facilities for statistical analysis and comparison of the results, in both tabular and graphical form.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CE - Biochemistry
OECD FORD branch
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Result continuities
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)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Cheminformatics
ISSN
1758-2946
e-ISSN
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Volume of the periodical
7
Issue of the periodical within the volume
50
Country of publishing house
GB - UNITED KINGDOM
Number of pages
13
Pages from-to
"nestránkováno"
UT code for WoS article
000363291500001
EID of the result in the Scopus database
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