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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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| Publicat a: | J Cheminform |
|---|---|
| Autors principals: | , , , , , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Springer International Publishing
2016
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| Matèries: | |
| Accés en línia: | 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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