Re: iron sulphur cluster parametrization

From: francesco oteri (francesco.oteri_at_gmail.com)
Date: Thu Oct 13 2011 - 09:03:43 CDT

Hi,
thanks for the suggestion. I found a paper where the 3Fe-4S cluster is
parametrized. So now I am very happy :)
*DOI: *10.1039/B211407K

2011/10/6 Chang, Christopher <Christopher.Chang_at_nrel.gov>

> *DOI:* 10.1021/ct800342w****
>
> ** **
>
> You’ll have to do the 3Fe-4S cluster separately, or adapt the parameters
> presented.****
>
> ** **
>
> Chris****
>
> ** **
>
> *From:* owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] *On
> Behalf Of *francesco oteri
> *Sent:* Thursday, October 06, 2011 8:25 AM
> *To:* namd-l
> *Subject:* namd-l: iron sulphur cluster parametrization****
>
> ** **
>
> Dear NAMD users,
>
> I've to simulate a protein with an 4Fe-4S and a 3Fe-4S iron sulphur
> cluster.
> Lot of approaches are present in literature.
> There are a lot of papers suggesting partial charges but very few clues
> about bonded and not bonded parameters.
> So i am wondering if any member of this mailing list can send me a link, a
> file or some advice can be useful to
> obtain the topology of a protein with the iron sulphur clusters.
> It is worth noting that I am not interested in electronic properties so
> also suggestions involving restraint are ok for me.
>
>
> Francesco****
>

-- 
Cordiali saluti, Dr.Oteri Francesco

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