Re: [Apbs-users] Charging free energy

[Nathan B. <ba...@cc...>]

Hello --

Can you say a bit more about what charge you're increasing and the  
details of the calculation?  In particular, what is the "charge" state  
in the

	charged protein - uncharged protein  - charge

scheme you've mentioned below?  Are you performing some type of pKa or  
redox calculation?

Thanks,

Nathan

On May 2, 2008, at 8:38 AM, Georgios Patargias wrote:

> Hello
>
> I'm trying to calculate the free energy of increasing the charge of  
> a protein with APBS
> The way I do is in terms of elec. energies is: charged protein -  
> uncharged protein  - charge
> I am not sure if this correct though. Can somebody give me a tip?
>
> Thanks in advance
> George
>
> Dr. George Patargias
> Polymer IRC Group
> University of Leeds
> Leeds, LS2 9JT, UK
>
>
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--
Associate Professor, Dept. of Biochemistry and Molecular Biophysics
Center for Computational Biology, Washington University in St. Louis
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