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

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 parti...

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Detalles Bibliográficos
Autores principales: Raček, Tomáš, Pazúriková, Jana, Svobodová Vařeková, Radka, Geidl, Stanislav, Křenek, Aleš, Falginella, Francesco Luca, Horský, Vladimír, Hejret, Václav, Koča, Jaroslav
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2016
Materias:
Software
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5067907/
https://www.ncbi.nlm.nih.gov/pubmed/27803746
http://dx.doi.org/10.1186/s13321-016-0171-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5067907/
https://www.ncbi.nlm.nih.gov/pubmed/27803746
http://dx.doi.org/10.1186/s13321-016-0171-1

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