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 Post subject: Transition metals
PostPosted: Fri Aug 24, 2012 7:27 am 

Joined: Fri Aug 24, 2012 7:15 am
Posts: 3
Well, related to metal-ligand docking.. I have come through a paper in which docking of vanadium ligands have been done for antidiabetic evaluation. I need vanadium parameter file which is essential for autodock, mainly.

I have been successful in calculating two of the parameter values from the equation, which is being depicted on the autodock website. I am facing problems in case of calculation of VdW well depth value of vanadium and it's solation parameter.

can anybody help me put regarding this?

Thanking you. :?: :)


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 Post subject: Re: Transition metals
PostPosted: Mon Aug 27, 2012 4:39 pm 

Joined: Wed Oct 29, 2008 2:24 pm
Posts: 40
Hi,

the fact is that it does not matter. Since vanadium is burried in the middle of the ligand it will not influence the docking at all. Simply use the parameters of another transition metal and there will be no difference.

Kind Regards,
Eszter


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 Post subject: Re: Transition metals
PostPosted: Tue Aug 28, 2012 5:31 am 

Joined: Fri Aug 24, 2012 7:15 am
Posts: 3
ok.. Thank u very much...

I have gone through a paper, in which authors have used Zn parameters for Ru metal.. If it is not making any difference, then we can use Zn parameters for the vanadium also, it seems. Can we?

Thanking you..

Poonam


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 Post subject: Re: Transition metals
PostPosted: Wed Aug 29, 2012 1:27 pm 

Joined: Wed Oct 29, 2008 2:24 pm
Posts: 40
Hi, yes you can.

Eszter


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 Post subject: Re: Transition metals
PostPosted: Thu Aug 30, 2012 4:34 am 

Joined: Fri Aug 24, 2012 7:15 am
Posts: 3
hii...

Thank u very much!


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