Subject: Re: CCL:BS/MS Computational Chemists?

From: "Andrew D. Fant" <[email-masked]>
Date: Mon, 26 Sep 1994 09:31:36 -0400

On Sep 23, 11:07am, Bill Laidig wrote:

> I was wondering if there are any resources on the Internet for locating BS/MS
> chemists interested in computational chemistry? I have periodically looked
> through the positions.offered and positions.wanted files on
> www.ccl.net, but these are almost always by and for Ph.D.'s. I don't
> know if any other readers of CCL are in the same situation, but our
> computational chemists typically hire BS level scientists (chemists,
physicists
> or computational people) as Research Associates (BTW - I am currently looking
> to hire a BS chemist). After training such people do a lot of our day to day
> research: they run jobs (in my case usually G92 or CHARMm), process data
> using PC/Mac software such as Excel, assist in interpreting the data, etc.
> Unfortunately, the RA's we select usually know next to nothing about
> computational chemistry. This means that training is a lengthy process and we
> have a 6 mo. - 1 yr. minimum period where these people make little
> contributions. What I would like is to be able to find individuals who have
> some molecular modeling background and/or are eager to work in this area.

While I can't speak to resources for specifically locating BS/MS computational
chemists (except shameless self-promotion) 8-), I would like to try and egg
this discussion forward, since it is on a topic near and dear to my heart.

Bill Laidig mentioning that he actually used BS/MS staff in computational
chemistry research raises several questions that I would like to get opionions
>from other researchers in the area on.  First of these is "How Many research
facilities actually utilize non-Ph.D. computational chemists?".  Speaking from
the experience of trying to find work in the field 3 years ago, I would suspect
that it is not a large number.  Between the job offers I have had, and the ads
that I have seen in C&E News and/or on the net, I can count the number of
listed
positions on both hands and still have fingers to spare.  Most of those that I
have seen were for jobs doing something besides science, but that required a
knowledge of the applications software for contractual or political reasons.

This raises the question of what role a BS/MS computational chemist should
fill. Is it the consensus that they should act as "force multipliers" by
expanding the capacity of the senior scientist to generate and examine results,
or do you assign them to systems adminstration and code development/support
activities?
I am torn on this one, since on one hand, I went and got my degree because I
wanted to be a chemist and do science, but on the other hand, having a decent
amount of unix "guru" knowledge is what has kept my employed, and I think that
if you are going to practice computational chemistry, you should be as
comfortable around the computer as an analytical chemist is around their
particular instrument of choice.

Lastly, there is the question of time availible for BS training in the field.
While most departments have someone who uses computational methods in their
research, few programs, that I know of, make computational chemistry a priority
for their undergraduates (excepting summer programs such as at UGA that are
there to encourage students into the field).  In the usenet news group,
sci.chem, there has been a discussion of the math skills needed to teach P-chem
to chemistry majors, and the consensus seems to be that unless the major starts
with a year of calculus from high-school, they will probably be missing the
math background to really understand p-chem as it is taught.  This rubs off on
teaching computational chemistry, since most students are introduced to
compuational chemistry (excepting some enlightened programs that offer some
black-box exercises during organic chemistry lab) in the second semester of
physical chemistry.  From my, admittedly limited, experience in trying to teach
undergraduates how to run mopac and/or gaussian, I also don't think most
students are ready to accept the concept of defining a molecule as a set of
cartesian triples or as a connected z-matrix until they have had to face the
other mathematical leaps of faith that p-chem requires. ( such as the repeated
question I am asked about mopac input "How do you tell the program what atoms
are bonded to each other if all you give is a bunch of points?")  Finally, if
you expect these students to know something about computers, that adds at least
one CS type course to the recommended load for the major, which is already one
of the heaviest at most universities.

I didn't mean to be this long winded, but I think the previous message brings
up several good questions that need to be addressed.  One final thing to toss
into the pot: "Will chemistry departments teach real amounts of computational
chemistry to their non-graduate school bound students as long as there are
limited openings in the field, and there are so many other demands on the
curriculum?"  Anyway. I'll leave it at this, and sit back and hope that someone
else is interested in this discussion.

Andy

FWIW: I got into computational chemistry not because of a class in it, but
because I was working on a lab project, and there weren't any good ways to get
a good handle on some points of stereo-specificity with the experimental tools
at hand.

Andrew D. Fant              Applications Analyst             [email-masked]
NCI-Frederick Cancer Research Facility        Biomedical Supercomuting Center
(301)846-5764             Me?!? Have an official NCI or Dyncorp Opinion? HAH!
"I'm just one too many mornings and a thousand miles behind" -- B. Dylan