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The SPASIBA Force Field for Studying Iron-Tannins Interactions: Application to Fe(3+)/Fe(2+) Catechol Complexes
The SPASIBA force field parameters have been obtained for Fe(3+)/Fe(2+)-Oxygen interactions occuring between non-heminic iron and hydroxyl groups of polyphenols found in tannins. These parameters were derived from normal modes analyses based on quantum chemical calculations using the Density Functio...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Molecular Diversity Preservation International (MDPI)
2007
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3685239/ |