Subject: a bit more on molecular computational chemistry

From: "Dr. Daniel Glossman-Mitnik" <[email-masked]>
Date: Sun, 10 Nov 2002 20:30:15 -0700

Dear netters:

As a follow up to my previous e-mail, I would like to explain the reasons for
my questions:

Many times, as for example, when applying for funds, we are asked to
codify our field of work according to some listings (i.e. UNESCO, etc).
We are not going to find Computational Chemistry as a field. Of course,
we will find  "Whatever" Chemistry, like Organic Chemistry, Physical
Chemistry, Polymer Chemistry and the like.

Notwithstanding, I believe that Computational Chemistry is a science 
per se  with its own theories, models and techniques, which are, in principle, 
independent of the system under study. Following this reasoning, I conclude
that Computational Chemistry should be a science in its own right. In that 
case the system(s) under study should be specified, as for example,
in Molecular Computational Chemistry.

Is this reasoning correct, or is the "Computational" merely an add-on like
in Computational Materials Science, meaning that the computer is an aid
in Materials Science ?

Thanks again for your attention.

                                     Dr. Daniel Glossman-Minik 

**********************************************************************
Dr. Daniel Glossman-Mitnik
CIMAV - Centro de Investigacion en Materiales Avanzados
LAQUICOM - Laboratorio de Quimica Computacional
Miguel de Cervantes 120 - Complejo Industrial Chihuahua
Chihuahua, Chih. 31109  -  Mexico
Tel: (52) 614 4391151      FAX: (52) 614 4391112
E-mail: [email-masked]
            [email-masked]
            [email-masked]
**********************************************************************

---

From: Valentin Ananikov <[email-masked]>
Date: Mon, 11 Nov 2002 09:41:25 +0000

> in Molecular Computational Chemistry.

In principle you are correct and nowadays computational chemistry
meets the necessary criteria.

However, as far as funds application are concerned computational
chemistry projects very often turn to:

1) we have computers, programs, etc. and want to do something
in chemistry;

2) we have very good experience and can calculate everything;

None of the foundations may be happy with such projects. Whatever
Computational Chemistry project must show chemical benefits,
while just adding computers to research work does not seem to be
very valuable. This could be the reason why Computational
Chemistry is not in the listings yet.

Note, however, that Theoretical Chemistry is usually in the lists.

It looks like one has to draw a clear border between Applied
Computational Chemistry (to Organic, Inorganic, Polymer etc.
chemistry) and pure Computational Chemistry itself.

best regards,
Valentin.

PS. Classifying Computational Chemistry into Atomic, Molecular,
Supramolecular, etc. again means application to specific
problems and may not claim to "a science per se".

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                                             ,         ,      ,   ,
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http://nmr.ioc.ac.ru/Staff/AnanikovVP/          '---'      '---'
  Fax +7 (095)1355328   Phone +7 (095)9383536
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From: James Robinson <[email-masked]>
Date: Mon, 11 Nov 2002 10:36:20 -0000

As the field expands and grows, it will have to be taught as a separate
degree course. Whoever gets there first will do well.

In the field of molecular modelling, one needs to understand QSAR (maths),
biochemistry (proteins), more maths for the methods involved, chemistry to
understand the results. Computational chemistry textbook look like lessons
in hieroglyphics.. physics..maths… then when one has some understanding.. up
pops Unix, Fortran, Java, Windows/Dos…

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.
Its either a science or I merely create pictures for posters…would that be
science imitating art?

James
-----Original Message-----
From: Computational Chemistry List [mailto:[email-masked]]On
Behalf Of Dr. Daniel Glossman-Mitnik
Sent: 11 November 2002 03:30
To: [email-masked]
Subject: CCL:a bit more on molecular computational chemistry

Dear netters:

As a follow up to my previous e-mail, I would like to explain the reasons
for
my questions:

per se  with its own theories, models and techniques, which are, in
principle,

**********************************************************************
Dr. Daniel Glossman-Mitnik
CIMAV - Centro de Investigacion en Materiales Avanzados
LAQUICOM - Laboratorio de Quimica Computacional
Miguel de Cervantes 120 - Complejo Industrial Chihuahua
Chihuahua, Chih. 31109  -  Mexico
Tel: (52) 614 4391151      FAX: (52) 614 4391112
E-mail: [email-masked] <mailto:[email-masked]>
            [email-masked] <mailto:[email-masked]>
            [email-masked] <mailto:[email-masked]>
**********************************************************************

---

From: "Dr. Richard L. Wood" <[email-masked]>
Date: Mon, 11 Nov 2002 09:17:56 -0600

Hi all

Not to be snotty, but why can't it all be lumped under "physical
chemistry"?
I happen to consider myself a physical chemist, with my specialty being
doing computations.

I think that there are enough sub-disciplines in chemist such that we
don't need to unnecessarily create more.

As James said, one needs to understand the math and the chemistry, which
is what physical chemistry is all about, no?

Richard

James Robinson wrote:

> As the field expands and grows, it will have to be taught as a
> separate degree course. Whoever gets there first will do well.
>
> In the field of molecular modelling, one needs to understand QSAR
> (maths), biochemistry (proteins), more maths for the methods involved,
> chemistry to understand the results. Computational chemistry textbook
> look like lessons in hieroglyphics.. physics..maths… then when one has
> some understanding.. up pops Unix, Fortran, Java, Windows/Dos…
>
> 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.
>
> Its either a science or I merely create pictures for posters…would
> that be science imitating art?
>
> James
>
> From: Computational Chemistry List
> [mailto:[email-masked]]On Behalf Of Dr. Daniel
> Glossman-Mitnik
> per sewith its own theories, models and techniques, which are, in
> principle,
>
--
Richard L. Wood, Ph. D.
Physical/Computational Chemist