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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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| Publicado en: | J Cheminform |
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| Autores principales: | , , , , , , , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
Springer International Publishing
2016
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5067907/ https://ncbi.nlm.nih.gov/pubmed/27803746 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-016-0171-1 |
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