NEEMP: software for validation, accurate calculation and fast parameterization of EEM charges

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

NEEMP: software for validation, accurate calculation and fast parameterization of EEM charges

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

NEEMP: software for validation, accurate calculation and fast parameterization of EEM charges

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Cheminformatics

ISSN

1758-2946

e-ISSN

—

Svazek periodika

8

Číslo periodika v rámci svazku

October

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

14

Strana od-do

—

Kód UT WoS článku

000385466000002

EID výsledku v databázi Scopus

—