Subject: Re: CCL:Who is the Computational Chemist ?
Date: Thu, 14 Nov 2002 14:40:46 -0500
Dear all,
As my postdoctoral advisor said,
'the computational chemists are the ones who
actually do the typing,
the theoretical chemists are those who just
think about doing the typing.'
On a more serious note, my thesis advisor in
graduate school (who was a theoretician) encouraged all of his students to have
an experimental component to their thesis, which was carried out in laboratory
of a collaborator. As a result (using the teminology introduced so far),
we had a mixture of theoretical chemists (those who developed code),
computational chemists (those who used code), as well as x-ray
crystallographers, fluorescence spectroscopists, as well as people dabbling in
molecular biology and cryo-EM. It was an excellent example of the
interplay between theoretical and experimental methods, with much of the
experimental methods providing information for computational projects in
structural biology, and theoretical methods being developed both to aid the
computational people in our group, who in turn provided predictive models to
their collaborators. The students that graduate from my old lab tend to be
distributed well throughout experimental and theoretical groups in industry and
academia, and I think we're all the stronger for our mentor's philosophy.
There's no such thing as a 'pure
experimental' or 'pure theoretical' science. Even experimentalists produce
models (whether they realize it or not!) at every stage of their work. And
theoreticians have to test their models out, whether it's on a computer or
providing a prediction for the experimentalists to take a whack at. I
think it's difficult to define a set of skills that would make a good
computational chemist, as our lab was in a Biochemistry Department and had
individuals ranging from hard core programmers, to those with mostly a
biological background who were basically end users.
To:
<chemistry at.at ccl.net>
cc:
Subject:
CCL:Who is the Computational Chemist ?
> We actually have a problem in semantics - who is the Computational
> Chemist? The one who develops the methods, or the one who is
familiar
> with the field and applies the appropriate methods to solve specific
> problems? It would seem that a lot of product-oriented work is
> accomplished by the latter type of Computational Chemist, but not
> without the contributions of the former.
But if you name "computational chemist" the one who develops the
method,
then who is the "theoretical chemist", in your view ?
------------------------------------------------------------
Alexandre HOCQUET
Laboratoire de Physicochimie Biomoléculaire et Cellulaire
UMR CNRS 7033
hocquet at.at ccr.jussieu.fr
Fax: 33 1 44277560
LPBC, case courrier 138
4 Place Jussieu, 75252 PARIS Cedex 05 France
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