On Fri, Apr 24, 2015, Biswa Ranjan Meher wrote:
>
> I would like to carry out a simulation of the protein of interest at high
> temperature (425K) with TIP3P solvent to understand the unfolding process.
To expand on Carlos' answer: the tricky part is to decide what density of
water you will use at 425K, which is well above the normal boiling point.
I'd point you to the work of Valerie Daggett, who has done a lot of work to
try to figure out what can be learned from simulations that are at
non-physical conditions, addressing problems of density and interpretation.
But you will have to make your own decisions about what can be learned.
....dac
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Received on Fri Apr 24 2015 - 08:30:06 PDT
