The Computers in Chemistry Division
Fall 1999 Newsletter

In This Issue

Statement from the Chair

Newsletter and website initiatives to improve communication with COMP members;
COMP division looks forward to the next millennium

With the printing of this newsletter, I trust all of the members of the Computers in Chemistry Division note one very important fact: we now have a newsletter editor! I would like to personally thank Shawn Huston for agreeing to take on this somewhat Herculean and definitely thankless task. Enticing current officers to contribute articles for the newsletter can be difficult, and will certainly lead to some frustration. I urge each of us (both the current officers of COMP, and all of the Division members) to support Shawn in her role of newsletter editor, by writing article she requests/requires in a timely fashion, and to contribute articles of interest to the COMP membership.

As many of you are no doubt aware, the newsletter is currently published as an insert to the COMP abstract booklets. These abstract booklets are distributed to COMP division members prior to national ACS meetings as a service of the division. As our website becomes active (more on that in a moment), the newsletter will be posted there as soon as it is available. In the future, however, we hope to be able to increase the frequency of the newsletter, possibly to as much as four times per year, published apart from the COMP abstract booklets. This will, however, require some outside financial support (possibly from a corporate sponsor).

Many of you will note that our website is woefully out of date. We have recently signed an agreement with ACS to migrate our website from its current location (thanks to Steve Bachrach for supporting it since its inception several years ago) to the ACS sponsored server(s). This will provide COMP with additional resources, support from ACS staff, and a common location with many of the other divisions. The move, however, has taken longer than expected. If there is someone out there who would like to assist in the move of the website, please contact me.

An important initiative that COMP began in March is to develop a strategic plan. In essence, to answer the question "Where do we want to be in 10 years?" Although COMP has certainly "arrived" insofar as programming at national meetings is concerned (a key area for many COMP members), there are a number of critical areas that COMP must address. These include initiatives for increased programming outside of national meetings, strategies for increased membership and membership benefits. Over the next two years, we will address these key questions, and address how to move COMP forward as we enter the new millennium.

George Famini
U.S. Army Edgewood RD&E Center
Aberdeen Proving Ground, MD



COMP is looking for someone to assist with migrating the website to its new home. If you are interested please contact George Famini (, (410) 436-2552).

ACS Councilors

The Council of the ACS plays an important role in communication between ACS divisions, local sections and the larger ACS organization.

The Council of the ACS is a very large, elected legislative body. Approximately 80% of its members represent the ACS local sections. The remaining 20% represent the ACS divisions such as COMP. The number of councilors per division depends on division membership, and the COMP Division has three councilors. As with most large legislative bodies, most of the work of the Council occurs in committees. I have been assigned to the Joint Board-Council Committee on Publications (JBCCP). This committee oversees the ACS Publications Division in an advisory capacity. It has a half-day working meeting twice a year in conjunction with the national ACS meetings, and it also hosts an open meeting for all ACS members during each national ACS meeting. A few noteworthy items from the latest JBCCP agenda are as follows.

New Publications

In late 1998, the ACS introduced Combinatorial Chemistry, a research journal that will appear bimonthly. The ACS has also recently introduced a controlled circulation magazine entitled Modern Drug Discovery. In mid-1999, a new research journal entitled Organic Letters will start publication. This is the first publication initiative undertaken by a national organization of research libraries in partnership with the ACS Publication Division.


The JBCCP continues to monitor the existing ACS journals through a formal, periodic review process. The review involves sending questionnaires to authors, reviewers and readers of the journal, compilation of the results to seek trends, and the writing of a report on the status of the journal. The editors are involved in the reviewing process as well. The formal monitoring report is presented to JBCCP. The journal editor is invited to present a follow-up report one-year later to describe changes made because of the monitoring report recommendations.

Peter C. Jurs
Chemistry Department
Penn State University

Election Results

The results of the recent election are in. Newly elected divisional officers took office January 1, 1999.

Chair-Elect:Phil Bowen
Secretary: Andy Holder
Treasurer: Curt Breneman
Councilor: Michelle Francl
Alt. Councilor:Andy Rusinko

For a complete list of current COMP division officers, please see the last page of this newsletter.

The Division's Own Journal

Association between the COMP division and the Journal of Molecular Graphics and Modelling offers many benefits to COMP members.

In 1998, the COMP Executive Committee took steps to fill the long-standing need for a journal dedicated to the aspirations of its diverse membership. After careful consideration -- and with concurrence from the ACS -- the COMP Division entered an agreement with Elsevier Science to associate with the Journal of Molecular Graphics and Modelling (JMGM). There is precedent for this sort of arrangement between an ACS division and a commercial publisher.

Among the many benefits that accrue to COMP members from this agreement is a publishing medium devoted to their requirements, with no page charges, rapid production, and free color. COMP members serve on the new International Editorial Board. COMP members can get a discounted journal subscription for only $65/yr (6 issues per year). This rate is lower than for some ACS journals. Both print and online formats of the journal are produced. The online version is accessible through In addition, Elsevier Science supports COMP activities.

As a member of COMP and as a new editor, I aim to develop a high quality journal to represent our members proudly. Molecular modeling was once aptly defined (Pensak, 1989) as "virtually anything which is done to depict, describe, or evaluate any aspect of the properties or structure of a molecule that requires the use of a computer." This is the scope I see for our journal.

Thus, all topics covered at the COMP symposia of the ACS national meetings are within the new scope of the journal. The ACS Publications Department still retains interest in publishing proceedings of symposia that would constitute a whole book. All other symposia organized by COMP should direct their papers to JMGM.

Individually submitted papers are especially welcome. You are invited to submit your manuscripts (4 copies) to the address below. Instructions to authors can be found at Quoting from the Mission Statement of the COMP division, one of the objectives is "promoting research at the frontiers of computer usage in chemistry." The Journal of Molecular Graphics and Modelling is dedicated to this mission and to benefiting COMP members. If you have suggestions about the journal or would like to play some role with the journal, I would appreciate hearing from you (see Contact Information).

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

Technical Divisions Collecting Email Addresses

Technical Divisions are collecting email addresses of their members. If you'd like to participate, send your ACS membership number and email address to for entry into the ACS membership database.

220th National ACS Meeting

San Francisco, March 26-31 2000

COMP will be one of eight ACS divisions holding concentrated programming at the 220th National ACS Meeting in San Francisco.

Planned Symposia include:
Pharmaceutical Discovery Symposium
Structure-Based Drug Design
Application of Effective Core Potentials in HF and DFT Methods
Ab Initio and Semiempirical Studies of Excited-State Studies
Computational Methods in Environmental Chemistry: Macroscopic Chemical Modeling and Molecular Modeling
The 21st Century: How Far Can COMP Go with the Hardest Problems

For the March 2000 ACS National Meeting all abstracts must be submitted using OASYS, the new ACS Web-based system. Read about this new system by going to the ACS meetings page and selecting the OASYS link at the bottom of the page.

It is important to know that under this new system, electronic abstracts will be accepted only up to the published deadline.

COMP Division Contact Information

Chair: Dr. George Famini
U.S. Army Edgewood RD&E Center
Aberdeen Proving Ground, MD 21010
(410) 671-2552
FAX (410) 671-5373

Past Chair: Frank K, Brown, Ph.D.
Director of Drug Discovery IM&T
and Team Leader for CADD
R.W. Johnson, PRI
1000 Route 202, PO Box 300
Raritan, NJ 08869-0602
(908) 704-4137
FAX: (908)-707-3542

Chair-Elect: J. Phillip Bowen, Ph.D.
Professor of Chemistry and
Co-Director, Computational Center for Molecular Structure and Design Computational Chemistry Building
University of Georgia
Athens, GA 30602
FAX 706-542-2673

Treasurer: Dr. Curt Breneman
Department of Chemistry
Rensellaer Polytechnic University
Cogswell Lab
110 8th St
Troy, NY
(518) 276-2678
fax: (518)276-4045

Secretary: Prof. Andrew Holder
Semichem, Inc.
7204 Mullen
Shawnee, KS 66216
(816) 235-2293


Dr. Peter Gund
Executive Directer, Information Services
Pharmacopeia Inc.
101 College Road East
Princeton NJ 08540
Phone: (609) 452 3610
Fax: (609) 452 8442

Dr. Peter C. Jurs
152 Davey Lab-Chemistry Department
Penn State University
University Park, PA 16802-630
(814) 865-3739
FAX (814) 865-3314

Dr. Michelle Francl
Dept. of Chemistry
Bryn Mawr College
101 N. Merion Avenue
Bryn Mawr, PA 19010
(610) 526-5108
FAX (610) 526-5086

Alternate Councilors:

Dr. Dan Dolata
Alternate Councilor (1997-1999)
Dept. of Chemistry
Ohio University
Athens, OH 45701

Dr. Hugh B. Woodruff
Merck & Co. Inc
PO Box 2000 RY32 301
Rahway, NJ 07065-0900
(908) 755-2592

Dr. Andrew Rusinko III
Assist. Technical Director of Medicinal Chemistry
Alcon Laboratories, Inc.
6201 S. Freeway
Ft. Worth, TX 76134
(817) 551-8140

Program Chair:

Dr. M. Dominic Ryan
Program Chair (1998-2000)
SmithKline Beecham Pharmaceuticals
709 Swedeland Rd.
King of Prussia, PA 19406
(610) 270-6529
FAX (610) 270-6608

Dr. Ralph Wheeler
Program Vice Chair (1998-2000)
Department of Chemistry & Biochemistry
University of Oklahoma
Norman, OK 73019
(405) 325-3502
FAX (405) 325-6111

Prof. Donald B. Boyd
Editor, Journal of Molecular Graphics and Modelling
Department of Chemistry
Indiana University-Purdue University
402 North Blackford Street
Indianapolis, Indiana 46202-3274
(317) 274-6891
FAX (317) 274-4701

Newsletter Editor: Dr. Shawn Huston

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.