I don't think NEB is a good approach for this. In fact, I'm not sure any
calculation can give you this number.
NEB is meant for generating a pathway between 2 defined structures. In
folding, the unfolded state is not a single structure, and the size of that
ensemble (entropy) is a critical part of the thermodynamic stability. For
this any many other reasons, I don't think this is currently tractable.
On Wed, Apr 18, 2012 at 5:42 AM, Acoot Brett <acootbrett.yahoo.com> wrote:
>
> Dear All,
>
> Based on your experience, is the The Nudged Elastic Band Approach
> calculation for a 40, 000 Da protein fast or slow? Or it takes long time as
> production MD?
>
> Do you get the Tm (melting temperature) of your protein based on this
> method?
>
> I am looking forward to getting a reply from you.
>
> Cheers,
>
> Acoot
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Received on Fri Apr 20 2012 - 05:30:03 PDT
