do you mean you want to predict the structure or see how it folds?
even small proteins usually take microseconds to fold, so for something
that large it is not practical to use all atom MD to fold it. If you have
a homology model that you want to refine, that may be possible.
let us know if your goal is to fold it.
CS
On Thu, Mar 27, 2008 at 8:14 AM, Campbell, Patrick <pcampbell.msm.edu>
wrote:
>
>
> ------------------------------
> *From:* Campbell, Patrick
> *Sent:* Thu 3/27/2008 7:06 AM
> *To:* amber.scripps.edu
> *Subject:* RE: AMBER: FW: MD run time inquiry
>
> Thanks very much for your input Dr. Simmerling!
>
> I would like to examine the folding pattern of a 300 aa protein as achieved at the end of an MD simulation
>
> (explicit solvent). While ideally I would like to have a population of alternate structures, I would say the
>
> limiting factor in this regard will be the time allocation (nanoseconds) for this objective. Again, as you
>
> mentioned, reproducibility would be the key in validating the subsequent results and following on this, the experiment
>
> will be repeated until such information is achieved.
>
> My question then is this. Based on your previous response and the information indicated above, will a time frame of
>
> 5 nanoseconds be sufficient for the MD simulation?
>
> I do hope I have been clear in the representation of my question but if I am not, do let me know what additional
>
> information will be required to add further clarity to me inquiry.
>
> Thanks again and do have a great day!
>
> Patrick
>
> ------------------------------
> *From:* owner-amber.scripps.edu on behalf of Carlos Simmerling
> *Sent:* Thu 3/27/2008 5:41 AM
> *To:* amber.scripps.edu
> *Subject:* Re: AMBER: FW: MD run time inquiry
>
> it depends very much on what you want to study and what actually
> happens. A good rule of thumb is that whatever happens, it should be
> reproducible.
> Also you need to know something about different timescales of motion- if
> you want
> to look at folding, then clearly 1ns is not enough. if you want to look at
> side chain
> motion, it may be. Another point is whether you want your data to give a
> hint
> of what might happen, or if you want to calculate actual populations of
> alternate
> structures. The latter probably requires observation of multiple
> transitions.
> If your goal is to study loop dynamics as in the example, then I would say
> run it
> until whatever you are measuring or reporting gives the same results in
> two independent
> runs. I would expect loop motions to take multiple ns at minimum, but some
> loops
> move more slowly than others so if you don't have experimental data you
> will just need
> to run it out and see.
>
> On Thu, Mar 27, 2008 at 6:13 AM, Campbell, Patrick <pcampbell.msm.edu>
> wrote:
>
> >
> >
> > ------------------------------
> > *From:* Campbell, Patrick
> > *Sent:* Wed 3/26/2008 10:18 PM
> > *To:* amber.scripps.edu
> > *Subject:* MD run time inquiry
> >
> > A pleasant good day to you all,
> >
> > I am currently doing an MD simulation, following on the example of Dr.
> > Matt Lee (Loop dynamics of the HIV-1 integrase core domain) on the AMBER
> > scripps site. Thus far, I have done a simulation for 300 picoseconds and
> > will be looking to extend this time to 1.1 nanoseconds. My question is
> > this - is there an established amount of time that would be deemed as
> > sufficient for this simulation to run, such that the results will be
> > acceptable for publication?
> >
> > Thanks again for all your assistance and do have a great day!
> > Patrick
> >
> >
> >
>
>
>
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Received on Fri Apr 18 2008 - 21:14:27 PDT
