ram bio wrote:
Dear Mark,
You mean that I should consider a configuration with the lowest total
energy for docking studies..Please clarify and suggest me.
If you read your docking program's documentation, they are using their
"energy" as a some kind of approximation to a free energy of ligand
binding (or some such). There could be all kinds of ad-hoc contributions
that they may have been able to demonstrate worked usefully enough on
their test set to be worth including.
There's no reason to assume an MD potential "energy" (which itself is a
combination of more-or-less ad-hoc parameters) would correlate with the
above, since the MD potential wasn't parameterized to do that. It'd be
especially flawed to suppose that the fact that energy in MD is
distributed over PE and KE is immaterial. Low PE just means high KE.
To identify favourable ligand-binding orientations with MD requires an
immense amount of sampling. In effect, you need to do enough MD to allow
the ligand to come in and out of the site many times in many different
ways and to compare the relative frequency so that you can also estimate
the entropy component of the free energy change associated with various
binding modes relative to each other. Even for implicit solvent
calculation models, the history of computing probably doesn't provide
enough cycles to do this with decent accuracy. Hence, docking.
MD can be useful in more limited "docking" studies - a highly
unfavourable binding conformation will fly apart rapidly - but you'd
hope the docking force field could tell you about those cases!
It sounds like you should really be doing some more background reading
about docking and MD, to better understand the methods you're using.
Mark
On Thu, Oct 22, 2009 at 3:56 AM, Mark Abraham <[email protected]> wrote:
ram bio wrote:
Dear Justin,
Thanks for the suggestion and advice.
As i have used a modelled protein and want to obtain the lowest energy
configuration of the protein by doing dynamics,
That's all very well, but what will that give you other than a set where the
partition of total energy into potential and kinetic was skewed one way?
Mark
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