Hi Fellows,
JPK has made a valid point by reminding me that my ”statement about becoming “comfortable” with a particular level of conservatism/enthusiasm”
made in the N14 paper seems like a very non-scientific standard.
He is right. Let me explain: The difference between enthusiastic modelling and being a reckless over-modeller is dependent on your objective, that is, what
hypothesis or claims is your model at that specific location supposed to support? This is a question that no statistic or metric is going to answer for you.
There is indeed room for interpretation – after all it is *electron density interpretation* what we do, and some are more perceptive than others; such
is the artistic (or artisan) and perhaps enjoyable part in model building. As long as the postulate is plausible, you do have a certain degree of reasonable freedom.
Solvent for example, is fluid and floating, after all. But also solvent modeling does have some rules, consequences and meaning.
It is important not mistake this disclaimer for a postmodern argument justifying ‘Anything goes’. If one’s claim is to support a certain mechanistic detail or
ligand pose, one better cough up some convincing, properly generated and adequately contoured difference electron density and a model that is not delusional in
view of basic stereochemistry.
Sorry for being redundant.
Best, BR
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Bernhard Rupp
http://www.hofkristallamt.org/
+1 925 209 7429
+43 767 571 0536
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All models are wrong
but some are useful.
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