normal non-heme Iron

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9 years 9 months ago #4123 by dariush
non-heme Iron was created by dariush
Hello All,

I am going to employ Martini for lipoxygenase protein, which contains non-heme iron.
I am not sure if MARTINI is a proper approach to study metalloprotein. Do you have any suggestions?
Is there any publication uses CGMD for non-heme iron containing protein, or in general any metalloproteins?

Thanks!

Dariush

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9 years 4 months ago #4499 by floris
Replied by floris on topic non-heme Iron
There is not really a proper way of simulating non Heme irons.
You could just bind an iron to your molecule, using harmonic bonds
Be aware that this CG ion does not have all the proper FE properties

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