From: Pu Tian (tianpu_at_mail.nih.gov)
Date: Thu Jan 21 2010 - 09:19:16 CST
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.
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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