Subject: *summary* education in comp. chem.

From: "Donald B. Boyd" <[email-masked]>
Date: Tue, 09 Aug 1994 16:44:08 -0500

I received a large number of requests for a summary of replies about
"education in computational chemistry".  The responses below have been
edited for conciseness.  However, this document is still about 6.5
typed pages long.  Thanks very much to all who replied. 
Don Boyd
============================================================
original posting 7/29/94:
I am seeking information about universities that offer degrees in 
computational chemistry or modeling.  If you know of such institutions, 
can you tell me:
1.  Name of university/college?
2.  Title of the program/major?
3.  What degrees are offer?
4.  How long has the program been in existence?
5.  How many faculty members?
6.  How many staff people maintain hardware & software?
7.  How many students are majoring in computational chemistry?
============================================================
	I am replying to your request for info on universities with
computational chemistry degrees.  I am a grad student working on
computational chemistry, so this is not the official information,
but I thought a students views might be helpful also.
	I received by B.S. degree at Michigan State University.
They have no computational chemistry undergraduate degree, & I have not
hear of one yet.  What I did was to get two degrees, one in chemistry 
and one in computational mathematics.  While I was an undergrad, I also
became involved in doing research with one of the computational chemists,
so I had already used some of the software before going to grad school.
	At the graduate level, a computational chemist is one variety
of physical chemists.  The Ph.D.'s all say Degree in Chemistry, regardless
of whether it is organic, inorganic, analytic or physical.  It is you thesis
topic, advisor and publications that make you a computational chemist.  
Even at that, there is a wide range of work that falls under the heading
computational chemistry.  Often the terms computational chemistry and
theoretical chemistry are used interchangeably.  There is also a separate
degree called chemical physics, where you usually work jointly with a 
chemistry prof and a physics prof, some of these people are doing 
computational chemistry also, but usually focusing on something a little
outside of mainstream chemistry, such as magnetic effects for example.
	I am currently a grad student at Michigan State University
doing quantum chemistry calculations.  I will give you the unofficial
info on MSU and you can contact the grad office for the official info.
1.  Name of university/college?
	Michigan State University
2.  Title of the program/major?
	Chemistry or Chemical Physics or Biochemistry
3.  What degrees are offer?
	Most students go for the program that lets you go straight from
	a B.S. to a Ph.D., but there is a masters program also.
4.  How long has the program been in existence?
	Ancient history as far as I can see, it's well established.
5.  How many faculty members?
	There are three chemistry profs that do theoretical stuff only.
	Dr. Cukier does stat. mech. and molecular dynamics.
	Dr. Harrison does quantum mechanics on molecules.
	Dr. Hunt does analytic theory - I can't tell you much more.
	Most of the other profs are willing to set up a half theory,
     	half experiment program if you know what you want to do.
	Some that currently have students doing this are
	Dr. Jackson (organic)
	Dr. Nocera & Dr. Dunbar (inorganic)
	Dr. Blanchard & Dr. McGuffin (analytic)
	Dr. Babcock (physical)
	There may be others that want to start, but you'll have to ask.
	There are some biochemists doing some computer simulations,
	I know of Dr. Hollingsworth and Dr. Kuhn.
	Physicists that I know of currently collaborating with chemists
	on computational projects are Dr. Kaplan and Dr. Mahante
	and Dr. Tomanek.
6.  How many staff people maintain hardware & software?
	We have two people that just take care of departmental computers,
one that takes care of the business office computers, one for the laser lab,
one for the NMR facility, one for the X-ray diffraction facility 
and half a dozen grad students that help take care of various stuff.
	I think every group has MACs and PCs.  A number of groups have 
workstations in their group, all of the strictly computational groups
and several others also.  The department owned facilities are available
sometimes shared between teaching and research or solely designated for
one or the other.  These include a number of VAXes, about 8 workstations
and two multiprocessor parallel machines.
7.  How many students are majoring in computational chemistry?
	I can think of about 10 doing only computational stuff in chemistry,
about 15 doing half & half and 6 post docs.  There are probably 50-100
people that will do mostly experiment but a few computations for their
thesis.  These numbers may be low, since they are only the people I know 
of personally.
8.  Any useful advice.
	Even saying computational chemistry will give you a lot of choices.
One option is going somewhere that has several different things going on
then choose one of them.  Another option is to find the type of job you
want and ask someone in that sort of position what to look for.  A third 
option is to learn a little about the types of computations and what
they are applied to then find someone doing that.  If you really know
specifically what you want to do, someone doing similar work will
often let you tailor your own program, if you make it clear what you
want to do from day one.
	Some of the types of computations are
Molecular Dynamics - used for stat. mech., mechanism and vibration data.
Molecular mechanics - primary tool of computational biochemists.
Analytic theory - means paper & equations, or at most a program like
	mathematica.  Need heavy math background or will get it.
Quantum mechanics - for structure, mechanism, energetics, spectroscopy
	works well with organics and a few people do inorganics.
Semi-empirical - an approximate Quantum Mechanics for larger molecules.
Band structures - Electron energy levels of solid materials.
Misc. - for almost anything you can imagine there is at least one person
	doing something like it.
	I see I'm getting long winded again, but I hope it helps.
Dave Young
[email-masked]
youngdc@msucem
============================================================
From:	IN%"[email-masked]" 29-JUL-1994 18:01:55.47
If you could pass me the info you find about actual degrees in
computational chemistry, I would be very interested.  We (I) have 
visualized (in some conjuction with Hypercube) the forming of an 
Institute of Molecular Modeling some day.  Such an institute would 
probably be on a university campus but not necessarily.  Naturally, 
such an institute might get involved with a specific degree program.
Anyway, I am interested in trends in this direction.
Cheers,
Neil
============================================================
	It'd be nice if you posted results.
* UU  UU                SOARING BEAR                   *
* UU  UU          Computer Aided Drug Design           *
* UU  UU A   University of Arizona, New Pharmacy 404   *
*  UUUU AAA    Tucson, AZ 85721       602-626-6133     *
*      AA AA         where the sun shines              *
*     AAAAAAA                                          *
*    AA     AA e-mail:[email-masked] *
============================================================
Would you please post a summary to the group?  I, too, am seeking such
information.
Thank you,
Dave Larson				| Image Analysis Facility, 70 EMRB
University of Iowa			| Iowa City, IA 52242
[email-masked]		| (319) 335-7900
============================================================
Could you please E-mail me a summary of the responses you get concerning Comp
Chem programs?  Thanks.
Brian Karlak
Onyx Pharmaceuticals
============================================================
While we don't officially offer a degree in computational
chemistry or modeling, computational biochemistry/modeling
is recognized by my department as an "official" degree
focus area in the molecular bioengineering program.  I
am the only faculty in my department that teaches formal
modeling classes for biomolecular modeling, but we do have
a number of other people on campus who teach supplementary
computational chemistry courses that "majors" would take.
The molecular bioengineering program also has a dedicated
modeling lab (10 Indigos with 24-bit color and LC stereo
plus a 4-processor compute/file server) for the my modeling
training program.  I have one full time staff person to
handle hardware/software maintenance and assist with teaching
and user training.  I generally have about 20 students per
year take my courses, and several each year go on to do 
molecular modeling as the main focus of their PhD research
(either with me or several other faculty in chemistry,
biochemistry, or medicinal chemistry).  So, while we don't
offer a formal degree in computational chemistry. my department
has been offering extensive formal training in modeling and
other biocomputation areas for several years.  All students
are PhD students, although I get an occasional senior honors
student from engineering who may take courses.  While this
may not be an official degree program focused exclusively on
modeling, it is getting to be quite large.  It will expand
even more now, because I am offering more material on protein
sequence analysis and folding algorithms, together with people
>from Leroy Hood's department.  Biocomputing/bioinformatics is
a major grow area at the moment and is extremely popular with
graduate students in many of our departments.
Prof. Terry P. Lybrand
Molecular Bioengineering Program
Univ. of Washington, BF-10
Seattle, WA  98195
============================================================
From: [email-masked] (Tom Slee)
I don't know if it counts, but I graduated from the University of
Sussex in 1981, with a B.Sc. in Theoretical Chemistry.  Of course,
the UK system is different: the programme was basically chemistry
minus most of the labs and some organic courses, with extra physics
and maths courses.
I'd be happy to tell you more if this counts in your collection.
		Tom Slee
============================================================
we are at the discussion stage for a "concentration" in computational
chemistry at the undergraduate level.In  our typical undergraduate
programs 134 credits are required to graduate and students opt for a
concentration among polymer chem, environmental chem, biochem, organic
natural products chem and , hopefully soon, computational chem.  In a
concentration students take, typically, 8 credits in their senior year
in the concentration and often do their senior research (an additional
5 credits in the area of their concentration)  For computational chem
the faculty members will be Dr. Anatole Sarko and  myself. We have two
computational chem courses available at present, one in molecular
modeling and the other in the use of computerized scientific datbases
such as CAS Online, Gophers etc. 
Dr. William T. Winter                  Phone: (315)470-6876
315 Baker Lab                          FAX:   (315)470-6856
SUNY-ESF                               Internet: [email-masked]
Syracuse, NY 13210-2786
============================================================
	could you summarize the responses about universities that offer
degrees in comp. chem. This would be very useful to my students!
Robert K. Szilagyi                     University of Veszprem   METMOD FF
research fellow                        Dept. Org. Chem.            L1
Email: [email-masked]          Veszprem, H-8201         L2 |   R1
       [email-masked]      Egyetem u. 10              >W=C<
Phone: +36-(88)-422022/156             P.O.Box 158              L3 |   R2
FAX:   +36-(88)-426016                 HUNGARY                     L4
============================================================
The University of Surrey (Dept. Chemistry, Guildford, Surrey, UK, GU2
5XH) run a "Computer-aided chemistry" degree course.  The course
organiser is Dr. David Povey.  I don't have any details about the
course, or David's e-mail address....... 
Tim Mitchell, SB, Brockham Park, UK.
============================================================
To answer your question, here at Chicago Med I am the lone
computational biochemist, so we don't have a formal program
on the subject.  I have offered a course in the winter
quarter for our grad students on "Computational Biochemistry"
and I have a grad student interested in beginning a protein
modeling/drug design project this fall.
* D. Eric Walters, Ph.D., Associate Professor, Biological Chemistry
* Finch University of Health Sciences/The Chicago Medical School
* 3333 Green Bay Road, North Chicago, IL  60064
* ph 708-578-3000, x-498;fax 708-578-3240; email: [email-masked]
============================================================
I once proposed creating a center for design, but many faculty didn't see
the benefit.  So informally I have simply acted on my desired goal and
largely brought it to fruition without formal recognition.  Faculty have
slowly come aboard, and we now have a training grant for graduate students
with this theme.  Similarly I have managed to get computational chemistry
included as a core course that all organic graduate students will take.
Here in Calif. there is a hold on all new programs of any kind, even a 
joint Ph.D. program with San Jose State has been quashed, for financial
reasons.  We have fewer faculty teaching more courses with less assistance.
So I am not proposing a separate program, but rather building it in to
our standard program as a necessary component.  It seems to be working.
W. Todd Wipke                           [email-masked]
Molecular Engineering Laboratory        [email-masked]
Department of Chemistry                 [email-masked]
University of California                tel 408 459-2397
Santa Cruz, CA  95064                   FAX 408 459-2935
============================================================
down here at UNAM we don't have a specific degree for computational
chemistry and/or modeling. However, such work *is* done as part of
other programs, specially Physical Chemistry, Physics and (I believe,
although I don't know of specific instances) Materials Science. May I
also ask you to please let me know what you find out? 
Dr. Alejandro Pisanty, Secretary of the Advisory Council on Computing, UNAM,
and Head of the Graduate Division, Faculty of Chemistry, UNAM
Universidad Nacional Autonoma de Mexico (UNAM)
Ciudad Universitaria
04510 Mexico DF
MEXICO
Tel. (+52-5) 622 4181, 616 1649; Fax 550 0904, 616 2010
============================================================
   My name is Jeff Evanseck.  I am now teaching at the University of
Miami, and can provide the information you requested below. 
1.  Name of university/college?
           University of Miami, Coral Gables, FL 33124
2.  Title of the program/major?
           Physical Chemistry/Theoretical Chemistry
3.  What degrees are offer?
           Ph.D., M.S., B.S., and B.A.
4.  How long has the program been in existence?
           23 years for Ph.D. program
5.  How many faculty members?
           Six Physical Chemistry faculty members.
6.  How many staff people maintain hardware & software?
           Two support staff.
7.  How many students are majoring in computational chemistry?
           One to five.
============================================================
I am interested in the response that you had to your question regarding
comp. chem courses. I am looking for an MSc course, preferable part time,
in this subject.
I am UK based, although I would consider a full time placement elsewhere
if the course were right.
Paul Townsend                | Mail Stop      - IUK-311 
Senior Analyst               | Fax            - +44 (0)734 302550
Silicon Graphics             | Tel. (direct)  - +44 (0)734 257619
Building 1530                | Tel. (swtch bd)- +44 (0)734 257500
Arlington Business Park      | Email          - [email-masked]
Theale                       | SGI V Mail #   - 59265
Reading, RG7 4SB, UK         |
============================================================
	I would also be very interested in what you find out.  We do
not have such a program here at this time nor have we planned to
develop one at this juncture, but this is an interesting idea.  If you
do not summarize your findings to the list I would appreciate knowing
about any positive answers you get as I don't know any graduate programs
of that nature.
Randall B. Murphy, Ph.D.       [email-masked]  or [email-masked]
Associate Professor of Chemistry and Neural Sciences
New York University, Washington Square, New York, NY 10003 USA
Tel. 914-591-7573; 212-998-8433;  FAX 212-260-7905
============================================================
From: damewoodjr <[email-masked]>
The answer to your question may be somewhat skewed if you are only looking
for formal degree programs in computational chemistry.  
While at Delaware, Joe Urban (Faculty US Naval Acad.) and Bob Kumpf (Agouron)
received their Ph.D.'s with me and John Eksterowitz (Ph.D. Ken Houk) and
Chris Hadad (Ph.D. Wiberg, Faculty, Ohio State) worked with me as
undergraduates.  All of these people were "computational chemistry oriented"
and have remained heavily involved in the area even though there was no
formal program in comp. chemistry.  I am unaware of any such opportunities at
Delaware currently (formal or informal).
Jim Damewood  
============================================================
Could you send me a summary of your results?  I would be greatly interested
in your answers.
Mark C. Wahle
Department of Medicinal Chemistry
Purdue University
email: [email-masked]
============================================================
I saw your request on CCL about degrees in Computational Chemistry. I
would very much appreciate a copy of your replies on this.  Perhaps
others would as well, and I would be happy with whatever you send to
CCL. 
        **************  David N. Haney, Ph.D.    ****************
        *  Haney Associates               Phone - 619-566-1127  *
        *  12010 Medoc Ln.                                      *
        *  San Diego, CA 92131            Fax - 619-586-1481    *
        **************  Email - [email-masked]  ***************
============================================================
From: [email-masked] (Dr. J. Phillip Bowen)
Thanks for the message.  While at UNC, we started a one-semester course with
the intentions of expanding to a full year.  Alex Tropsha, at UNC in my old
position, has now added the second course.  I tried to get a specialty track
going at UNC in the area of computational chemistry.  I met overwhelming
resistence to this in the pharmacy school.  
At UGA, we have talked about forming a subspecialty track in computational
chemistry.  The UGA chemistry program is not as inflexible
as the UNC pharmacy school (where 1/3 of all my research was required to be
synthesis  -- i.e., no student's dissertation would be approved unless they
did some synthetic work).  At UGA we in effect have people getting Ph.D.s
in computational chemistry, but we do not formally have a degree area.
I have not heard of any school actually having a Ph.D. program in this area.  
I would be interested in hearing what you learn.
Phil
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