Subject: Re: CCL:Who is the Computational Chemist ?

From: [email-masked]
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.

Anthony Klon

"Alexandre Hocquet" <[email-masked]>
Sent by: "Computational Chemistry List" <[email-masked]>
11/14/2002 09:02 AM

        To:     <[email-masked]>
        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
[email-masked]
Fax: 33 1 44277560
LPBC, case courrier 138
4 Place Jussieu, 75252 PARIS Cedex 05 France
------------------------------------------------------------

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