Subject: RE: whom to teach what

From: Stephen Bowlus <[email-masked]>
Date: Tue, 12 Nov 2002 09:11:49 -0800

I don't think there is a large barrier to the lab chemist learning what is
necessary of the computational chemist's lexicon.  There is a large number
of researchers who crossed over from the experimental to the computational
side (the dark side ...) at some time in their careers.  This might, in
fact, apply to a majority of "industrial" modellers, computational chemists,
and informatics workers who started out in the late 70's or early 80's.  And
many who have made the crossing back-and-forth several times!

BUT (!) chemistry is fundamentally an experimental science.  It behooves the
numerically-minded to recognize a common view is that the best simulations
and models are so much hand-waving until they are tested and validated by
experiment.  Certainly as a modeler, my primary function is to design
experiments.  So I darn well better understand the limitations of the
experimental techniques and materials available to the wet-lab people, their
motivations, etc., etc.

This is not to say that wet-lab chemists should not have additional
grounding in the appropriate application of computational techniques.  Or a
much better acquaintance with experimentally-oriented topics like statistics
(ignorance here being the bane of the QSAR specialist's existence).  But I
believe the onus is on the computational chemist to bridge that gap.  We
simulate nature, and we need to convince our lab brethren of the fidelity of
that simulation.  When they see it works (well, better than random ...),
they do go that extra distance, and begin to incorporate the necessary
concepts into their planning.

...IMHO ...

>> 
> > of chemists, and so on.  To a degree, I am plugged in to 
> the experimental
> > program.  "How to talk to the lab chemists" seems to be one 
> of the weaker
> > points in the academic training of new computational 
> chemists.  As the field
> > becomes increasingly specialized ("a recognizable 
> science"), I wonder how
> > this connection, important to the industrial side, will be 
> maintained?
> 
> Hmmm. What about teaching the lab chemists to talk to the 
> computational
> chemists?
> 
> Mihaly Mezei,
> 
>

---

From: Mihaly Mezei <[email-masked]>
Date: Tue, 12 Nov 2002 13:49:48 -0500

> experimental techniques and materials available to the wet-lab people, their

Well, this is an other can of worms. There is no such thing as a purely
experimental science. Even when you peer through a microscope, you trust
the theory of optics to evaluate what you see. When you use synchrotron
radiation to deduce the structure of a protein, the amount of theory
(even simulation!) that goes in between the reading on the detectors and
the final structure is pretty large. So I don't think it is useful to
claim the upper hand for either theory or experiment - they are both
indispensable for progress in Science.

As for this 'talking' business: naturally, we are not discussing social
skills. By being able to talk to an 'experimentalist' (myself being a
computational chemist) I mean that I would/should be able to understand
the capabilities, limitations of their results. What I would expect from
the experimentalists who wants to talk to me is that they understand what
my calculations can contribute and what our limitations are. I have seen
both unwarranted ridicule of and uwarranted trust in computational
results - neither are beneficial to progress.

Mihaly Mezei,

Dept. of Physiology & Biophysics, Mount Sinai School of Medicine
           Voice: (212) 241-2186     Fax: (212) 860-3369|
                 WWW (MSSM home): http://
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