NEEMP: software for validation, accurate calculation and fast parameterization of EEM charges
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F16%3A00091249" target="_blank" >RIV/00216224:14740/16:00091249 - isvavai.cz</a>
Result on the web
<a href="http://jcheminf.springeropen.com/articles/10.1186/s13321-016-0171-1" target="_blank" >http://jcheminf.springeropen.com/articles/10.1186/s13321-016-0171-1</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1186/s13321-016-0171-1" target="_blank" >10.1186/s13321-016-0171-1</a>
Alternative languages
Result language
angličtina
Original language name
NEEMP: software for validation, accurate calculation and fast parameterization of EEM charges
Original language description
Background The concept of partial atomic charges was first applied in physical and organic chemistry and was later also adopted in computational chemistry, bioinformatics and chemoinformatics. The electronegativity equalization method (EEM) is the most frequently used approach for calculating partial atomic charges. EEM is fast and its accuracy is comparable to the quantum mechanical charge calculation method for which it was parameterized. Several EEM parameter sets for various types of molecules and QM charge calculation approaches have been published and new ones are still needed and produced. Methodologies for EEM parameterization have been described in a few articles, but a software tool for EEM parameterization and EEM parameter sets validation has not been available until now. Results We provide the software tool NEEMP (http://ncbr.muni.
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
CF - Physical chemistry and theoretical chemistry
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
2016
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
8
Issue of the periodical within the volume
October
Country of publishing house
GB - UNITED KINGDOM
Number of pages
14
Pages from-to
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UT code for WoS article
000385466000002
EID of the result in the Scopus database
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