Subject: RE: a bit more on molecular computational chemistry

From: Stephen Bowlus <[email-masked]>
Date: Mon, 11 Nov 2002 09:25:17 -0800

Some evolution ... To a degree, the academics face different problems.  As
an industrial modeller (not a "computational chemist"), I have the constant
challenge of - 
 
- "Real-time modelling." I must be able to address a problem, adopt a
methodology, develop a trial model and make a useable prediction faster than
the chemists with whom I work can come up with "good ideas."  Otherwise a
model is useless (or at least unused).  These time constraints limit
suitable techniques encountered in the academic-biased literature -
computations of biological systems at high levels of theory, for example,
are largely not practically useful to me.
- Talking to chemists.  As a synthesis chemist-turned-modeller, I have some
appreciation of what goes on in the laboratory, the biases and preferences
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?
 
sb

The science seems to be about simulating the natural world on a computer,
that runs many millions of calculations a second. So to learn all the bits
required, it would easily fill a four year degree course... Of course
academia pick the bits they like and ignore the bits that oddly, industry
likes. There is a difference in the activities of academics and industrial
modellers. Some evolution is required and the academics needs to catch up
with the industrial modellers, then people need to start doing a
undergraduate degrees in the subject and there we are; a recognisable
science.. I daresay it is that now.  Just look at the whole.. its
applications, its foundations and is popularity.. and its successes and
failures.

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From: Mihaly Mezei <[email-masked]>
Date: Mon, 11 Nov 2002 14:06:13 -0500

> 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,

Dept. of Physiology & Biophysics, Mount Sinai School of Medicine
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