On 14/11/2009, at 20.17, Miguel Ortiz Lombardia wrote:
Le 14 nov. 09 à 19:15, Kjeldgaard Morten a écrit :
On 14/11/2009, at 18.55, Ronald E Stenkamp wrote:
The rumblings here at the Univ. of Washington among the
computational modelers is that some of their current models might
be more representative of protein structures in solution than are
the crystal structure models. It may take less than a "couple of
decades" for a reduced emphasis on crystallographic studies.
Molecular models are the result of numbers emerging from computer
programs. The results of such computations do not reflect anything
in nature. There's no experimental evidence whatsoever, making
modelling a very theoretical -- in my eyes uninteresting -- exercise.
For what it's worth, protein molecules in crystal structures, with
typically > 50% solvent, are already "in solution" to the extent
that protein molecules are ever "in solution" in their natural
environment.
Hi,
I think that strong statements and future foretelling are probably
not very useful to a discussion that is indeed interesting and that
will be put forward more and more often. Crystal structures are
actually models themselves.
Yes, but models that can be validated against experimental data. The
defining characteristics of computational models is that they (A) are
100% dependent on the algortihm, (B) can't be validated at all.
Cheers,
Morten
