Subject: Summary of Responses

From: Zhenyang LIN <[email-masked]>
Date: Sat, 24 Oct 1998 18:42:22 +0000

Dear CCLers,

I am writing to thank those who have responded to my previous email in soliciting help
to get some information on the successes of computational chemistry.

The following are the responses I have got and I enclose them for your information.

Sincerely yours,
Zhenyang LIN/Chemistry/HKUST

***************************************************************

1. From: Juan Miguel Bocanegra <[email-masked]>

Maybe a look at
http://www.nobel.se/announcement-98/chemistry98.html
and specially at the linked document
http://www.nobel.se/announcement-98/chemback98.pdf
can be a good starting point.
I found this very interesting and suitable for non-theoretical chemists.
--
        'Lord, let me tell you, let me tell you I really
did the best I could.'  --Plant/Page: Since I've been loving you

Juan Miguel Bocanegra Moron (mailto:[email-masked])
Grup de Cinetica i Dinamica de Reaccions Elementals
DEPARTAMENT DE QUIMICA FISICA-UNIVERSITAT DE BARCELONA
Marti i Franques, 1  08023 Barcelona   SPAIN
tel: ++34 93 402-1224
http://www.qf.ub.es/area3/jbm.html

2. From:  "JENSAB" <[email-masked]>

If you hear about any succes stories within pharmaceutical research,
please share them with us. I think the majority of pharmaceutical
research is based on molecolar mechanics and not on quantum chemical
calculations where the noble prize were given.

In structural chemistry however look up our article in JACS:

Unraveling the Electronic and Vibrational Contributions to
Deuterium Isotope Effects on 13C Chemical Shifts by ab initio Model
Calculations. Analysis of Isotope Effects on Sterically Perturbed
Intramolecular Hydrogen Bonded o-Hydroxy Acyl Aromatics, Abildgaard,
J.; Boldvig, S.; Hansen, P.E. J. Am. Chem. Soc. 1998, 120 (35), 9063.

or in J. Phys. Chem:

Molecular and Vibrational Structure of 1,6,6al4-Trithiapentalene.
Infrared Linear Dichroism Spectroscopy and ab initio Normal Mode
Analyses, Andersen, K. B.; Abildgaard, J.; Radziszewski, J. G.;
Spanget-Larsen, J. J. Phys. Chem. Part A 1997, 101, 4475.

Yours Sincerely Jens Abildgaard
Department of Chemistry and the Life Sciences
Roskilde University, Hus 18.2
Post Box 260, DK-4000 Roskilde, Denmark
Telephone (+45) 46 74 29 52
Fax (+45) 46 74 30 11

3. From:  "Dr. Klaus Stark" <[email-masked]>

please have a look at
http://www.msi.com/solutions/cases/appindex.html

There you will find lots of computationsl chemistry application examples
for materials
and life science as well.

Best regards

Klaus Stark,PhD
Application Scientist
Molecular Simulations Inc.
230/250 The Quorum, Barnwell Road
Cambridge CB5 8RE
England
E-Mail : [email-masked]
Web Page : http://www.msi.com
Catalysis Examples : http://www.msi.com/info/applications

4. From:  Yun Tang <[email-masked]>

Two years ago I wrote a review to the general public about the
successful stories of computer-aided drug design in China, maybe it's
helpful. Unfortunately it was written in Chinese. You can find it in
your University Library.

TANG Yun, JIANG Hua-Liang, CHEN Kai-Xian, JI Ru-Yun. Computer-aided drug
design is trending towards success. ShengMin KeXue (Life Sci.) 1996;
8(4): 5-9. (in Chinese)

Best regards,
--
***********************************
Yun TANG, Ph.D.
Center for Structural Biochemistry
Department of Biosciences at Novum
Karolinska Institute
S-141 57 Huddinge
Sweden
***********************************

5. From: "Preston J. MacDougall" <[email-masked]>

In response to your request for some success stories, I know of a drug
design company that does all their preliminary research on supercomputers,
and they now have some drugs nearing FDA approval.  They actually look at
the Laplacian as part of their design strategy as well.  There was a press
release that has some information, at
http://www.cybercasters.com/cwsa/Hausheer.html

Good luck with your talk!

Preston

Preston J. MacDougall
Assistant Professor
Department of Chemistry, Box X101
Middle Tennessee State University
Murfreesboro, TN 37132

6. From:  Gregory Durst <[email-masked]>

Don Boyd wrote a chapter in their book series of "Reviews in Computational
Chemistry", on successes in computational chemistry in drug design that may
interest you. The full reference is:
"Reviews in Computational Chemistry", eds. K. Lipkowitz and D. Boyd,
Wiley-VCH, NY, 1990, pp 355-371.

regards,
Greg Durst
computational chemist
Eli Lilly & Co.
Indianapolis, IN   USA

7. From: "Huff, Tom" <[email-masked]>

Some of the information at these links might be useful to you.

 <<Molecular Modeling and Simulation of Surfaces.url>>
 http://www.netsci.org/Science/Compchem/feature16.html

 <<HETEROGENEOUS CATALYSIS.url>>
 http://www.msi.com/science/online/articles/catavis/CATAVIS.HTM

 <<Catalysis, Separations, and Reactions.url>>
 http://www.msi.com/solutions/catalysis/index.html

Tom Huff

8.  From: "Boyd" <[email-masked]>
You will find many examples of successful drug design in the following two
references:

Progress in Rational Design of Therapeutically Interesting Compounds.  D. B.
Boyd, in Rational Molecular Design in Drug Research, Proceedings of the Alfred
Benzon Symposium No. 42, T. Liljefors, F. S. J¿rgensen, and P.
Krogsgaard-Larsen, Eds., Munksgaard, Copenhagen, 1998, pp. 15-23.

Innovation and the Rational Design of Drugs.  D. B. Boyd, CHEMTECH, 28 (5),
19-23 (1998).

Donald B. Boyd, Ph.D.
Research Professor of Chemistry
Editor, Reviews in Computational Chemistry
Editor, Journal of Molecular Graphics and Modelling
Department of Chemistry
Indiana University-Purdue University at Indianapolis
402 North Blackford Street
Indianapolis, Indiana 46202-3274, U.S.A.
Telephone 317-274-6891, FAX 317-274-4701
E-mail [email-masked]
Web http://chem.iupui.edu/rcc/rcc.html

9. From: [email-masked] (Alicia Jubert)

take a look at CHEMTECH, april 1998 page 18-22. You will see how
AMOCO works. It's great!!!

        sincerely
                        Alicia Jubert

********************************************************************

--
Zhenyang LIN
Assistant Professor
Chemistry Dept
HKUST
Fax no: (+852)23581594
email: [email-masked]
http://home.ust.hk/~chzlin/