Message from the Chair

I continue to be very excited about recent developments in the Computers in Chemistry Division. The Division set a new record in San Francisco with 399 technical papers. It was in some ways frustrating with so many good papers being given at the same time. While we don't have 400 papers scheduled for Las Vegas, the program is packed again with high quality symposia. I would like to thank our outgoing Program Chair George Famini for putting together another outstanding meeting.

On the subject of program chair, please join me in welcoming John McKelvey and Ralph Wheeler as our new Program Chair and Assistant Program Chair, respectively, beginning in 1998. We have added the position of Assistant Program Chair in order to spread out some of the burden of running a large program at two meetings per year. As many of you I'm sure know, John has been very active in promoting computational chemistry. He has chaired several COMP symposia and is a past-Chair of the computational chemistry Gordon Conference. Ralph is a professor of chemistry at the University of Oklahoma where his research has centered on applications of quantum chemistry and molecular dynamics. He has also been active in the ACS at both national and regional levels. Ralph will bring an academic perspective to COMP programming. I am confident that our programming at national meetings is in good hands with John and Ralph, and I appreciate their willingness to take on two tough (and vital) jobs for the division.

In other news, we are working to develop a membership directory on our web site (See Members Online), we are having discussions with Elsevier that may give COMP members a significant discount on J. Mol. Graphics (as well as input on the editorial board), and we are working to raise our visibility in ACS. As always thanks for your participation in COMP.

Chuck Reynolds, Chair

COMP Members Online

You may have noticed that in addition to your ballot and this newsletter you also received a survey card. Michelle Franci has taken the lead in putting a membership directory on theCOMP homepage. This membership directory will only be available to members of the division. The Executive Committee believes this directory will be a very valuable benefit of membership in COMP. We hope you agree and will update the enclosed card so that we can include the most recent information including email addresses in the directory. The ACS does not maintain email addresses in their database so your email address will not be included in the directory unless you provide it. If you do not want to be included in the directory you must indicate that on your form.

Division Officers

Dr. Frank Brown, Chair-Elect

Dr. Charles H. Reynolds, Chair (215)619-5482

Dr. Christopher J. Cramer, Past-Chair (612)624-0859

Dr. George Famini, Program Chair (410)671-2552

Dr. Walter E. Reiher 111, Treasurer

Dr. Michelle Francl, Secretary

Dr. Lisa Chirlian, Newsletter Editor

Dr. Angelo R. Rossi, Web Master (914)945-3834

Dr. Peter Gund, Councilor (973)299-3994

Dr. George W. A. Milne, Councilor (301)402-3115

Dr. Thomas H. Pierce, Councilor

Dr. John McKelvey, ProgramChair (98)

Dr. Ralph Wheeler, Assistant Program Chair (98) (405)325-3502

Editorial Comment on the Coverage of Computational Chemistry in C&E News

After consultation with the Executive Committee, I sent a letter to Madeleine Jacobs, Editor of C&E News, criticizing the May 12 issue devoted to computational chemistry. My specific complaint is that they devote far too much time covering the software and hardware vendors and too little covering actual applications of comp. chem. in chemistry. Further, they have virtually ignored COMP sponsored symposia in their coverage of national meetings. I had a follow-up conversation with her in which she told me that I am simply wrong. She believes these articles are very useful to the members of ACS and that they do an excellent job of keeping them abreast of the field of computational chemistry. She also flatly refused to publish my letter. This leaves me wondering where you, the membership of COMP, stand on the issue of coverage of computational chemistry in C&E News. My letter is given below. You can feel free to let me know if you agree or disagree. I also urge you to send your comments directly to Madeleine Jacobs at:

I was disappointed to read your recent update of the state of computational chemistry. Once again, it seems that this semi-regular report in C&E News is little more than free advertising for computational chemistry software and hardware vendors. I find the title "Computational Chemistry Impact" particularly amusing, since you don't quote anyone who can really speak with authority about the impact of computational chemistry. Reading that the CEO of MSI thinks computational chemistry has become a "must have tool" is about as predictable as hearing that the CEO of GM thinks automobiles are useful. If that statement came instead from the VP of research at a Dow or Merck it would have a little more credibility,. This is particularly frustrating to me because the Computers in Chemistry Division has tried in the past (admittedly under the previous editor) to interest C&E News in taking a more serious look at the impact of computational chemistry. These efforts have fallen on deaf ears. There have been many symposia at the national meetings in recent years that amply demonstrate how computational chemistry is being applied and should give some indication of its impact. This information may be a little harder to obtain, digest and portray in an article aimed at the general chemistry community, but would have (in my opinion) more value than a string of press releases from software vendors.

I would contrast the C&E News account with a special issue of Chemistry & Industry devoted to computational chemistry published in December of 1990 (they just published another review in the August 4, 1997 issue). In that general chemistry periodical, they provided 4-5 shortessays by experts who were applying computational chemistry to distinct areas of chemistry such as pharnwceuticals, catalysis and polymers. It seems to me that the Chemistry & Industry issue does a much better job of providing a peek into the world of computational chemistry, and providing a starting point for the chemist who wants to learn more about the subject. I don't think it is really that difficult to find examples that highlight how computational chemistry is currently being applied. A recent news article in C&E News reported that teams from Abbott and Merck received the Inventor of the Year Award for their development of protease inhibitors for the treatment of AIDS. What was not reported was that both of these teams made significant use of computational chemistry in the design of their commercial drugs. An article outlining this, or some other, work would be infinitely more valuable in giving the chemistry community a sense for the impact of computational chemistry and its application to real world problems.

It is, of course, easy to criticize. But, criticism alone accomplishes nothing. Therefore, I and other members of the Computers in Chemistry Division Executive Committee would be happy to offer any assistance we can provide in support of your efforts to cover computational chemistry in future issues of C&E News.

Charles H. Reynolds, Chair COMP

The views and opinions expressed in this page are strictly those of the Division of Computers in Chemistry. The contents of this page have not been reviewed or approved by the American Chemical Society. Please address all comments and other feedback to the the COMP Division.