The Computers in Chemistry Division
Fall 2000 Newsletter

In This Issue

From COMP's Founder

Peter Lykos, the founder of the COMP division of the ACS, reflects on the future of COMP

I was asked to provide the keynote address at the August 1999 National ACS Meeting Symposium in honor of COMP's 25th Anniversary. This address concluded with four recommendations for the future of COMP. These recommendations are summarized here.

The International Conferences of Computers in Chemical Research and Education has been ongoing biennially since 1971. The XIIth ICCRE happened at the University of Pune in 1998 under the superb organizational skills of Prof. Gadre. COMP should oversee this important conference and carry it forward as an outreach activity that spans the globe. Just as the first ICCCRE was a defining moment that inspired the creation of COMP, similar crystallizations may happen elsewhere.

Create a COMP Subdivision, The Chemistry OF Computers. This would include Molecular electronics, Optical computing, Quantum computing, etc. Let us not forget we are Chemists - and Chemistry is the Molecular Science. Such a subdivision would provide a much-needed focus within the ACS and a point of contact with other professional societies with overlapping interests.

Formalize a Multi-Divisional Secretariat-like Program Planning Association. That already exists - sort of - defacto. Just examine the COMP Programming over the past ten years or so at National ACS Meetings. Having 200 - 400 papers twice a year from a 2,000 member Division could not have happened from within the Division itself. Having organized the Materials Chemistry Secretariat (MTLS) and written the Articles of Agreement, I can provide explicit guidance.

Create an activist outreach to introduce students, especially potential chemistry majors, to computer-based enhancements to the practice of chemistry. Junior and senior high school students are already comfortable with computers what with playing games with elaborate graphics and surfing the web. What they (and their parents) need is to be shown COMPUTING WITH A PURPOSE. Chemistry is rich with examples. As an example, molecular dynamics simulations involve physics and math; these disciplines are easily within reach and, combined, are quite potent in modeling the dynamics of molecules and assemblages of molecules.

I hope these provocative suggestions will stimulate reactions from COMP members.

Peter Lykos
3101 South Dearborn
Chicago, IL 60616-3793
Phone: 312 567 3430
Fax: 312 567 3494

CCG Funds Student Travel Award Program

COMP Establishes Chemical Computing Group Excellence Awards

Through the newly established Chemical Computing Group Excellence Awards program, the Chemical Computing Group will provide COMP with $11,500 annually to fund merit-based student travel awards. The awards will defray student travel expenses for ACS national meetings. Award winners will be selected from the pool of students submitting poster abstracts to the COMP program. In addition, CCG will give each of the recipients a $2,000 one-year license of their MOE software, to be used by their academic institution for research. The program will be in operation for the spring 2001 ACS national meeting. For further information on the Chemical Computing Group Excellence Awards program, including how to submit an abstract to the competition, see the COMP division web site For more on MOE and CCG see

Free Online Access to JMGM

Elsevier offers Free online access to Journal of Molecular Graphics and Modeling to COMP members

Free online access to Elsevier's Journal of Molecular Graphics and Modeling (the COMP Division's official journal) is available to all COMP members. As well as offering reduced subscription prices to JMGM, this additional access will permit more members to view the scientific content of the journal in a timely and convenient fashion. Edited by COMP member Don Boyd, JMGM accepts articles in all areas of molecular modeling and computational chemistry. To obtain your password to this important online resource contact COMP Division Secretary Andy Holder by e-mailing

For more information on JMGM see the related article The Division's Own Journal below.

What's in it for Me?

Member Survey: What are the benefits of COMP membership?

Why did you join the Division of Computers in Chemistry? Why do you remain a member? As our organization sets out to do some self-evaluation, I wanted to take a moment to pose these questions to you, our members. I have what I think are some answers (below) but I want to hear from YOU! Do any of these describe you?

  • Abstract separates book I receive before each meeting
  • Twice yearly Newsletter
  • The opportunity to be supportive of the technical programming in my area of research
  • Professional training opportunities
  • Discount on the Journal of Molecular Graphics and Modeling from Elsevier
  • Networking with other researchers in my field

Please drop me a note at telling me why you are a member of COMP. I'll summarize for the next newsletter.

Andy Holder

Thanks to Hewlett Packard!

HP funds refreshments at COMP poster session

The Division of Computers in Chemistry would like to take this opportunity to thank Hewlett-Packard, David Valenta, and David Mullally for their support for refreshments at the COMP Division poster session to be held on Tuesday evening, August 22, 2000 at the National ACS meeting in Washington. Please attend and enjoy the social hour and the technical presentations.

The Division's Own Journal

Journal focuses on computational chemistry, molecular modeling, simulation, and design.

A long-standing dream of ACS computational chemists has been to have an official journal dedicated to their research interests. This dream was fulfilled in 1998 when COMP became affiliated with the Journal of Molecular Graphics and Modelling. It has been my pleasure to serve as COMP's editorial representative for the last two years. Significant improvements have been made to the journal, including a new rotating editorial board, an expanded scope, more and better papers, and special topical issues.

The advantages of the affiliation with JMGM to COMP members are numerous. For example:

  • COMP members are eligible for a special reduced subscription rate of only $65/year (6 issues).
  • COMP members can influence the content and direction of the journal.
  • JMGM's worldwide readership increases exposure of COMP members and division activities.

You may not be aware of these interesting facts regarding JMGM:

  • JMGM's scope has been widened to encompass all aspects of computational chemistry, molecular modeling, simulation, and design.
  • JMGM's impact factor is excellent (1998 impact factor 4.938), making the journal an asset to both contributors and readers.
  • Authors can include full color figures at no charge.
  • The journal has no page charges, and provides 50 free reprints.
  • JMGM offers relatively short time-to-print.
  • Articles are available in print as well as online at

JMGM is the only journal in the field with a News and Views section. This completely revamped section, which is edited by Dr. Shauna Farr-Jones, includes divisional news, commentary, perspectives, meetings reports, book reviews, software reviews, announcements, as well as invited and contributed short articles. Dr. Farr-Jones can be contacted at or

COMP members are encouraged to use JMGM as a forum for their publications. Articles describing research at the cutting edge of science are invited for the regular issues of the journal. All articles are subjected to rigorous refereeing in the interest of constructively improving the papers.

The website for the journal, contains instructions to authors, a list of recent papers, mission statements, subscription information, and links to related websites. Instructions to authors may also be found at

Elsevier Science, which publishes the journal, is now offering a new software library service. It will contain software programs submitted by authors as supplemental material to their articles. The library will be an open repository where programs can be preserved and distributed.

Special issues of the journal will appear in 2000 and 2001:

  • Advances in Modeling Carbohydrates (Guest Editor: Prof. Dr. J. Raul Grigera)
  • Combinatorial Library Design (Guest Editors: Dr. Dimitris K. Agrafiotis and Dr. Eric J. Martin)
  • Computational Drug Design and Informatics (Guest Editors: Dr. David A. Winkler and Dr. Xiaoxia Li)
  • Fullerenes, in honor of the 30th anniversary of Eiji Osawa's paper on C60. (Guest Editor: Prof. Zdenek Slanina)

A free sample copy of the journal is available upon request. Call Elsevier Science (New York City) at 888-437-4636 (toll-free in US) or COMP members outside the US can contact Elsevier Science via telephone 1-212-633-3911 or fax 1-212-633-3895.

If you have suggestions about the journal, questions, or would like to play some role with the journal, I would appreciate hearing from you.

Thank you for participating in COMP activities.
Donald B. Boyd

222nd National ACS Meeting

San Diego, CA, April 1-5, 2001

COMP will host symposia in ten areas at the 222nd National ACS Meeting in San Diego, CA.

Planned COMP symposia include:

  • New Computer Architectures in Chemistry-Challenges and Benefits
  • Time and Length Scale Problems in Molecular Simulation
  • Artificial Intelligence in Computational Chemistry
  • Designing Focused Libraries for Drug Discovery: Hit to Lead to Drug
  • Energy Landscapes of Proteins, Glasses and Clusters
  • Carbohydrate Modeling
  • Computational Studies of Molecular Electronic Devices
  • Materials Modeling
  • Visualizing Chemistry: Using Animations, Graphics, and Modeling to Teach Chemistry
  • Computational Studies of Reaction Mechanisms and Enzyme Modes of Action

For an up-to-date list of symposia for future ACS national meetings, visit At press time, tentative titles for symposia at future national meetings include:

Chicago, Fall 2001

  • QM/MM Methods
  • Docking and Scoring
  • Conformational Analysis

Orlando, Spring 2002

  • Rational Drug Design/Structure-Based Drug Design
  • New Basis Sets for Quantum Chemistry

Your Ideas for Future Symposia Solicited

I want to express my sincere thanks to the members of the Computers in Chemistry Division for the help they have given me since I began serving as the division's Program Chair last March. Because of the energy and enthusiasm of the COMP Division's officers, former Program Chairs George Famini and Dominic Ryan, and the many volunteer symposium organizers, our scientific programs for future meetings are shaping up nicely. The tentative schedule for the San Diego meeting is particularly exciting, but I also need your help.

If you would like to see a symposium on your favorite topic at some future national meeting, consider volunteering to organize the symposium. If you cannot organize a symposium yourself, please suggest someone who might. The quality of our scientific programs at national meetings ultimately depends on you, our members. So I look forward to hearing from many of you and learning about your science as we work together to expand the COMP Division's technical programs to better reflect your needs and interests.

Ralph Wheeler

CINF Symposia in Washington DC of Interest to COMP Membership

COMP members! Check out the CINF symposia on electronic notebooks, virtual HTS and the Skolnik Award Symposium.

  • Careers in Chemical Information
  • Copyright and Licensing
  • Federal Chemical and Toxicological Information Resources
  • Legal and Regulatory Aspects of Electronic Record and Electronic Notebook
  • Systems used in Scientific R & D
  • Patent Information Sources, Old and New
  • Skolnik Award Symposium -The Future of Chemical Information
  • Through (Clients) Thick and Thin: Challenges in Implementing Chemical Information
  • Use of Toxicological Information in Drug Design
  • Virtual High-Throughput Screening

COMP Division Web Site Updated

The COMP Division web site has been greatly updated and extended. The URL is

New and updated content includes:

  • Division Officers and Committees (with contact information)
  • Current Newsletter
  • Division Meetings & Symposia: Calls for Papers, Deadlines
  • Division Awards
  • Symposium Guidelines for Organizers

We have plans to include even more information and functionality over the next year, but we need your input. What information do you want to see on the division web site? How can the COMP web site better serve you?

Let me know what YOU want by sending an email to

Lisa M. Balbes
Osiris Consultants
648 Simmons Ave.
Kirkwood MO 63122
phone 314-966-5298

COMP Division 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.