[CP2K:514] Re: Newbie Questions

[Teodoro Laino]

Hi Jack,

what you want to do is what many pharmaceutical (and not only)  
company (money) aim to do. The most efficient you do it and the more  
money you get back.
And where there's money the competition is always quite high ;-)..

I'm not an expert of that but I would highly suggest you to have a  
look at what is going on out there.. With some effort I'm sure you  
can find
quite few informations.

Regarding cp2k the only thing I can tell you is that we don't support  
at the moment any specific(automatic)-docking algorithm.

Good Luck!
Teo

On 7 Jan 2008, at 15:50, Jack Shultz wrote:

> Perhaps treat it in a couple scenarios:
> 1) Run molecular docking on transition state structures with a  
> catalysts where the TSS model is derived in a reaction isolated  
> from any catalysts.
> 2) Then another scenario, run a molecular docking between the  
> substrate and an enzyme. Generate a quantum box to of approximate  
> 30 atoms and simulate a reaction within that area, ignoring  
> external influences
>

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