The SPASIBA Force Field for Studying Iron-Tannins Interactions : Application to Fe3+ /Fe2+ Catechol Complexe

The SPASIBA Force Field for Studying Iron-Tannins Interactions : Application to Fe3+ /Fe2+ Catechol Complexe

The SPASIBA force field parameters have been obtained for Fe3+ /Fe2+ -Oxygeninteractions occuring between non-heminic iron and hydroxyl groups of polyphenols foundin tannins. These parameters were derived from normal modes analyses based on quantumchemical calculations using the Density Functional T...

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Bibliographic Details
Main Authors: G. Vergoten, P. Lagant, D. Yapo-Kicho
Format: Article
Language:English
Published: MDPI AG 2007-03-01
Series:International Journal of Molecular Sciences
Subjects:
(FeIII/FeII)-Poyphenols interactions
Tannins
Density Functional Theory
SPASIBA force field.
Online Access:http://www.mdpi.com/1422-0067/8/3/259/

Internet

http://www.mdpi.com/1422-0067/8/3/259/

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