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Tim Davies <daviest@shaw.ca> wrote in message news:<3C2F99FD.8258F2B@shaw.ca>...
> hi Paul:
> You mention the few kcal of energy difference in the folded vs unfolded
> sate of a protein.
> I am wondering if there is a set of math that when applied will always
> give you the structure of a molecule, such as a protein. The complexity
> shouldn't be a factor, just the knowledge that the folding is understood
> and that these kcal values are not " sampling errors". I realize it may
> take years to accurately predict the folding with one single set of
> equations , but the question is do they exist 
> Tim Davies
> 
>

Some approximation exist no doubt, and there are a few programs out
there for predicting protein structure.  However, just having the
linear amino acid sequence is not enough.  Protein translation is a
complex process, and other proteins are usually involved in helping
promote the correct folding, (which at certain stages may be
energetically unfavourable but once complete is favourable).  This
kind of problem will be the main research program over the next decade
for most molecular biologists.  The genome is finished, only the
proteome left!


.