[CP2K:517] Re: Newbie Questions

[Jack Shultz]

Well that is why I have Scripp's Open Source AutoDock4 integrated into my
project. What I'm proposing is combining the power of molecular docking with
other types of molecular analysis. I can develop the process flow of input
and output from one application to another, but I don't want to waist time
on a process that has no chance of producing helpful information.

Maybe some day I'll be someone and making the big bucks as you say. For now
I try to do good deeds and see where it gets me with the hopes of finding
clean energy technology that I can make available to the public domain. I've
had a lot of luck getting help from open source developers assisting me with
the BOINC architecture for distributed computing. I've gotten too far to
give up easily. At the very least this project has taught me more than I
would learn by watching American Idol. Perhaps not as much as I would learn
from Colbert but he is off the air.

At this stage of the game I'm just trying to formulate a plan and vet this
plan out among the proverbial experts in molecular modeling.
Regards,

Jack
On Jan 7, 2008 10:20 AM, Teodoro Laino <teodor... at gmail.com> wrote:

> 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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