Re: protein unfolding

From: jose correa (corrjose_at_gmail.com)
Date: Thu Jan 21 2010 - 09:29:42 CST

Dear Tian
The similuation had runing 25 ns. I wil try 1000 K and wait the result.
Thank you for your suggestion.
Best wishes
José

2010/1/21 Pu Tian <tianpu_at_mail.nih.gov>

> Hi Jose,
> How long did you try your simulations? It may take quite some nano seconds
> before you see a thermally stable protein to unfold even at 600K. Why not
> try a higher temperature, say 1000K? It also important to state what do you
> want to get from these unfolding simulations, if what you want is a real
> unfolding temperature, for an average sized protein, you will not get it
> within reasonable time from straight forward MD simulations as it takes too
> much computer time.
>
> Best of luck.
>
> Pu
>
>
> On Jan 21, 2010, at 8:29 AM, jose correa wrote:
>
> Dear all
>> We are trying to unfolding a protein employing thermal conditions (300,
>> 400, 500 and 600 K). I was thinking that at 600 K the protein was unfolded,
>> but, it did not happen. I start heating the sytem from equilibration and
>> then, I matain the system under NTV. Do you have any suggestion?.
>> Best wishes
>> José Correa-Basurto
>> ESM-IPN, México
>>
>
>

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