The Computers in Chemistry Division
Spring 2000 Newsletter

In This Issue

Statement from the Chair

Phil Bowen, new COMP division Chair, looks ahead

I am pleased to be able to write a few words regarding the COMP Division and its future directions. There are so many exciting events and activities being planned for next year that it is hard to begin.

First, however, I want to thank the COMP Division membership for your support by electing me as Chair-Elect (1999). Based on attending my first Executive Committee meeting in New Orleans I can see that the position is filled with opportunities, as well as a lot of challenges. As you may know, I did not learn of the election results last year until after the formal training of 1999 ACS officers, so I am moving into this leadership role without having the benefit of formal training. Next January the new Chair-Elect (2000), David C. Spellmeyer, and I will attend the training course together in Florida. So if COMP Division news and procedures seem to start off in a bizarre or amateurish way, we can either blame it on Y2K or the lack of formal training. Second, I want to thank George Famini for his hard work and willingness to share with me what he has learned in his tenure as Chair.

Next year the ACS national meetings are scheduled to be held in San Francisco (March 26-31) and Washington DC (August 20-25). There are a number of interesting scientific programs, which have been planned, and we need to thank Dominic Ryan, Program Chair, and the Program Committee for their hard work.

The use of computers in all phases of chemistry is becoming even more widespread, which is reflected in the program for next year. I could only imagine data collection and computational chemistry when I first associated computers and chemistry. As I continue to work and develop the ACS short courses in computational chemistry and computer-assisted drug design with my co-instructors, it is apparent that there are many important applications of computers in the chemical sciences, ranging from structure calculations to 3D-database searching and library design methods. When you think about it, it is amazing how computers have become so well accepted as standard tools for chemical research and teaching.

This Division needs to continue to build on its strengths and to utilize all of its membership with all of our diverse backgrounds and interests. It is through our diversity that we can learn from each other and achieve so much. I want to challenge each of you as well as myself to help expand our membership and to participate more fully in the COMP Division programs and events in the year 2000. I hope to fulfill your expectations in my leadership style and abilities. I look forward to working with you and interacting with you as we push the important COMP Division business to the forefront.

Finally, I want to take this time to wish each of you safe and happy holidays and Happy New Year.

Phil Bowen
December 9, 1999
University of Georgia

Emerging Technologies Symposium

Win an Award of $1000 at the COMP Division's Emerging Technologies Symposium in Washington, DC

Deadline for Long Abstracts: April 12, 2000

The COMP Division is organizing a special symposium of contributed papers at the Washington, DC, national meeting of the American Chemical Society, August 20-24, 2000. $1000 will be given to the best oral paper presented at the symposium.

You are invited to participate! The symposium is open to everyone.

Papers will be evaluated based on the impact the research will have on the future of computational chemistry and allied sciences.

To participate, e-mail a 1000-word abstract to the organizer by April 12, 2000. The abstract must be in text-only, MS Word, or RTF format. A panel of experts will review these long abstracts. The best contributions will be selected for oral presentations at the meeting in Washington. The remaining contributions will be presented at a special evening poster session. It is essential that you also submit a short regular ACS abstract to the web-based system at by April 12, 2000.

At the meeting, the panel of experts will judge the oral presentations, and the winner of the $1000 prize will be selected and awarded following the talks. Additional prizes may be given depending on the level of funding from corporate sponsors.

For more information, contact the organizer:
Prof. Donald B. Boyd
Organizer, Emerging Technologies Symposium
Department of Chemistry
Indiana University-Purdue University at Indianapolis (IUPUI)
402 North Blackford Street
Indianapolis, IN 46202-3274, U.S.A.
Tel. 317-274-6891, fax 317-274-4701

Corporate Sponsors

Corporate sponsorships allow COMP division to expand technical programs at national ACS meetings

Corporate sponsorships support COMP in efforts to extend the number of symposia offered, host specials programs and provide student travel awards to national meetings. Recent corporate donors include:

SciTech Services Inc.
Johnson & Johnson
Ford Motor Company
Advanced Chemistry Development

If you are interested in supporting the activities of COMP with a corporate donation, please contact the COMP division treasurer, Dr. Curt Breneman, at

The Division's Own Journal

Journal sees six-fold increase in manuscript submissions in 1999

cover of journalIn 1998, the COMP Executive Committee took steps to fill the long-standing need for a journal dedicated to the aspirations of its membership. After careful consideration--and with concurrence from the ACS--the COMP Division entered an agreement with Elsevier Science to affiliate with the Journal of Molecular Graphics and Modelling (JMGM).

Since the COMP Division aligned with the JMGM, momentum at the journal has picked up considerably. The number of manuscripts submitted in 1999 increased over six-fold from 1998. To raise the standards of the journal, the percentage of papers being accepted for publication is presently at 50%.

We hope that more and more members of COMP will use JMGM as a forum for their publications.

Special issues are planned on subjects such as rational library design, carbohydrate modeling, calculations on fullerenes, and the interface of library design, bioinformatics, structure-based drug design and virtual screening.

We invite you to learn more about journal. A new website has been created for the journal, The site contains instructions to authors, a list of recent papers, mission statements, and links to related websites.

Advantages to COMP members of the affiliation with JMGM include:

Reduced price for an important journal in computational chemistry ($65/year)
Ability for COMP to influence the content and direction of journal
Any topic of interest to COMP members is within the scope of the journal
Increased exposure of COMP through JMGMÕs worldwide readership
Excellent forum for publication, highly cited
Full color figures at no charge
No page charges
Rapid production
Articles available online at
Elsevier Science willing to support COMP activities

JMGM is the only journal in the field with a News and Views section. This exciting new section features news stories, commentary, book reviews, software reviews, announcements, meetings reports, previews of papers, invited and contributed short articles, etc.

If you have suggestions about the journal or would like to play some role with the journal, please contact the editor.

Donald B. Boyd, Editor
Journal of Molecular Graphics and Modelling
Department of Chemistry
Indiana University-Purdue University at Indianapolis

Program for Fall 2000 National Meeting

COMP will host symposia in nine areas at the 221st National ACS Meeting in Washington, DC. August 20-24, 2000. See the program listing for complete details.

In addition, Chemistry and Computers has been identified by ACS as an area of concentrated inter-divisional programming for the Washington, DC meeting. COMP will contribute heavily to this program, along with CINF, CHED, COLL, INOR, I&EC, and PHYS. For more information on this program please consult

COMP Division Officer Contact Information

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.