The Computers in Chemistry Division
Spring 2001 Newsletter

In This Issue

Statement from the Chair

David Spellmeyer, the newly elected Chair of COMP, reviews the status of the Division and highlights several new COMP initiatives

The COMP Division is in the midst of a powerful and exciting transition. The Division has just celebrated its 25th anniversary, a considerable achievement. This anniversary is more than just a historical marker; it represents the maturing of COMP into a mainstream ACS division.

I am pleased to tell you all that COMP is in good shape, financially and programmatically. Several new Division programs have been initiated, and several more are in the planning stages. The current and past members of the Executive Committee are to be congratulated on their work to ensure that the COMP Division will be even stronger and more established when we reach our 30th anniversary in a few years. Kudos to all for their dedication and hard work.

Several significant events happened in 2000:

  • Bill Jorgensen was elected Chair-Elect, Peter Jurs re-elected Councilor, and Alex Tropsha elected Alternate Councilor.

  • Shawn Kenner continues to do an excellent job with our Division Newsletter–and at herding the cats on the Executive Committee to get material in on time.

  • Lisa Balbes has expanded and updated the COMP Division website.

  • The Chemical Computing Group funded the merit-based Student Excellence Awards for graduate students presenting at ACS meetings. The first set of five Awards was handed out at the Fall 2000 ACS meeting in Washington, D.C. Read more about the first crop of winners in the article "Winners of the First Chemical Computing Group Excellence Award Announced" below.

  • The Journal of Molecular Graphics and Modeling continues to grow in terms of the number of articles, and further growth is expected. COMP members continue to receive discounts on subscriptions. Don Boyd continues to do an excellent job as Editor of the JMGM.

Phil Bowen, Andy Holder, and I attended the Divisional Officers’ Training session in Florida in January 2000. The time spent was very useful from several perspectives. The three of us had a good deal of time to talk about the ACS bureaucracy, COMP Division programming, Division membership issues, possible symposia for national meetings, and much more. The formal ACS training ensured that we knew what our jobs entailed, and allowed us to connect with several other Divisional Officers. All of us had similar ideas about what the Division could do to enhance membership benefits. We agreed that we needed to expand this informal interaction to include the rest of the Executive Team, and so we held a long-range Strategic Planning meeting at the Stone-Mountain Retreat outside of Atlanta in July. This retreat was so successful that we agreed to encourage this event annually.

Here are some of the changes that resulted from the Strategic Planning and August, 2000 Executive Committee meetings:

  • Two new standing subcommittees have been formed. The Chair-Elect will head the Membership committee, which will be dedicated to retaining and expanding membership. Bill Jorgensen will fill this roll in 2001. The Past-Chair will head the Interdivisional Liaison Committee with the intention to broaden programming with other divisions. Phil Bowen will fill this role in 2001.

  • Our programming at National Meetings remains one of the major benefits of membership in COMP. Our divisional programming has expanded dramatically in the past few years, and we will continue this growth in the future. Putting together these programs requires a significant amount of effort, primarily from the Program Chair, currently Ralph Wheeler. To help reduce the burden on the Program Chair, an Assistant Chair for Programming has been approved and will soon be filled. This position will be appointed by the Executive Committee.

  • Andy Holder, Division Secretary, has volunteered to serve as Head of Public Relations. Among other things, this effort is expected to highlight important upcoming symposia, Division awards, and press releases to the ACS and national press.

  • COMP membership benefits will be highlighted at national meetings, both at the poster session, with a prominently displayed poster of benefits, and also with pamphlets to be positioned outside the COMP programs. Other ideas about membership have been discussed, and will be implemented over time.

I would like to thank Phil Bowen for his excellent leadership during the past year. Phil and the remaining members of the Executive Committee (George Famini, Andy Holder, Curt Breneman, Peter Jurs, Tamara Gund, Michelle Francl, Ralph Wheeler, Peter Gund, Shawn Kenner, Alex Tropsha and Andrew Rusinko) have helped me learn the extent of my responsibilities. I thank each for her/his efforts as volunteers for the Division. A lot of time and effort goes into running the Division.

I want to send a special thank you to George Famini for his significant efforts and impact on behalf of all of the COMP Division members during the last five years. George is an invaluable resource to all of us on the Executive Committee in helping us to understand the inner workings of the ACS. George’s excitement about science in general–and the COMP Division in particular–is infectious and inspiring. George is also one of the best at enticing people to become more involved in the Division. We will miss George’s valuable contributions as he rotates off the Executive Committee in 2001.

Finally, I’d like to thank the members of the COMP Division for the opportunity to represent you as Chair of the Division in such an exciting and interesting time.

As always, the Division Officers continue to solicit input from current and potential COMP members and to use your suggestions to improve the benefits of Division membership. If you have ideas about how to improve the Division, about potential symposia, or would like to volunteer to participate, please contact any of us. Our names and addresses are found later in this newsletter.

David Spellmeyer

Statement from the Past Chair

Past Chair Phil Bowen reflects on his year at the helm.

I am pleased to be able to write a few words regarding the COMP Division as one of my last official duties as Chair. We have been involved in many exciting events and activities this year, which have been outlined in this newsletter and on our web site.

I want to thank the COMP Division membership for their continued support of the Division and its activities. I also want to thank the Executive Committee for all of their hard work and support. Having never participated in the COMP Division prior to being elected to this position, I needed the help of the many veterans who so faithfully serve the Division. I appreciate all the assistance from everyone. Unless you have had the opportunity to work with the individuals on the Executive Committee directly, you just do not realize how much work and effort everyone puts into running the Division, and what a great group of people they truly are.

Andy Holder and Curt Breneman are wonderful to work with, and we communicated almost on a weekly basis about a variety of issues. Under the leadership of David C. Spellmeyer, (2001 Chair) the Division will continue to expand, and we can all look forward to his creative ideas. George Famini is always an excellent resource and will continue to be involved with the Division.

I am looking forward to working in my role as Past-Chair with the new Chair, David Spellmeyer, and the new Chair-Elect, Bill Jorgensen, as well as the returning members of the Executive Committee and the new Alternate Councilor, Alex Tropsha.

The use of computers in all phases of chemistry has become even more widespread, which is reflected in the program for next year. Ralph Wheeler has done an outstanding job with our programming.

It is my hope that the Division will continue to grow, prosper, and build on its strengths. Through your support, I know it will.

Phil Bowen

COMP Election Results

COMP Divisional Officers were elected by the membership during the summer of 2000. Following are the results of that election. (Counted, recounted, pregnant, chad-checked, folded, stapled, and mutilated…)

Chair-Elect (Serves 2001 as Chair Elect, 2002 as Chair, 2003 as Past Chair)
William Jorgensen, Yale University

Councilor (Will serve 2001-2003)
Peter Jurs, Penn State University

Alternate Councilor (Will serve 2001-2003)
Alexander Tropsha, University of North Carolina

Winners of the First Chemical Computing Group Excellence Award Announced

First round of Chemical Computing Group Excellence Awards awarded to five students

Five students have been recognized as the recipients of the first Chemical Computing Group Excellence Awards. Through this 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. In addition, CCG will give each of the recipients a $2,000 one-year license of their Molecular Operating Environment (MOE) software, to be used by their academic institution for research. MOE is used by chemical researchers in the pharmaceutical and biotechnology fields.

"We are very pleased to establish the CCG Excellence Awards in conjunction with the COMP division of ACS," stated Bill Hayden, Vice President of Chemical Computing Group. "The fund rewards deserving students in the field of computational chemistry while at the same time allowing them to present their work at ACS national meetings where they can interact directly with leading scientists in their field."

Professor Curt M. Breneman of Rensselaer Polytechnic Institute, COMP Treasurer and Fundraising Coordinator, offered "By making this award possible, CCG is helping to promote new ideas and is supporting new researchers in the field. Both are important investments in the future of scientific research."

Awardees are Gregory A. Bakken of Prof. Peter Jurs’ group at Pennsylvania State University, Bin Chen for work done with Prof. J. Ilja Siepmann at the University of Minnesota, Gavin (Hui-Hsu) Tsai of Prof. M. Cather Simpson’s group at Case Western Reserve University, Melissa L. Plount-Price for work done with Professor Bill Jorgensen at Yale University, and Wei Wang of Prof. Peter Kollman’s group at the University of California, San Francisco.

The program will continue for three years, with the next set of five students to be selected for the spring 2001 ACS national meeting. Award winners are selected from the pool of students submitting poster abstracts to the COMP program. 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

Spring 2001 winners will be announced in the Fall 2001 COMP Newsletter.

The Division's Own Journal

JMGM makes significant progress since affiliating with COMP

Computational chemists in ACS have long sought to have their own professional journal. 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 three years.

COMP members are encouraged to use JMGM as a forum for their publications. Articles describing research of substantial merit are invited. All articles are subject to standard refereeing in the interest of constructively improving the papers.

A website ( was created to enhance communication with potential authors. It contains instructions to authors, a list of recent papers, a mission statement, subscription information, editorials, and links to related websites. Instructions to authors may also be found at

Elsevier Science, which publishes the journal, is offering a low subscription rate for COMP members: $65 per year (6 issues). COMP membership costs only $10 per year. (If you would like to join, contact the COMP secretary, Prof. Andy Holder,

The advantages of COMP's affiliation with JMGM include:

  • COMP members can influence the content and direction of a journal.

  • Papers presented at COMP technical sessions and symposia are especially welcome.

  • JMGM's scope was modernized and widened to encompass all aspects of computational chemistry, molecular modeling, simulation, and design. In 2000, almost all the papers were on subjects other than graphics algorithms.

  • JMGM's worldwide readership increases exposure of COMP activities.

  • Special thematic issues on timely topics were published in 2000. More special issues are in the works for 2001.

  • In 2000, the Institute of Scientific Information released new rankings of journals. JMGM was rated the top journal in computational chemistry and molecular modeling in terms of impact factor for the most recent time period.

  • Full color figures are published at no charge.

  • The journal has no page charges.

  • Authors receive 50 free reprints.

  • Production is rapid.

  • Articles are available in print as well as online at

JMGM has a News and Views section, edited by Dr. Shauna Farr-Jones, for divisional news, commentary, perspectives, promotional pieces, meetings reports, book reviews, software reviews, announcements, as well as invited and contributed short articles. Dr. Farr-Jones can be contacted at

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 e-mail COMP members outside the US can contact Elsevier via telephone 31-20-485-2845 or fax 31-20-485-2770.

Benefits such as JMGM and the new 20% discount for purchasing volumes of Reviews in Computational Chemistry are good reasons to belong to COMP. Thank you for participating in COMP activities.

Donald B. Boyd

Publicity and the COMP Division

COMP aims for increased press coverage at national meetings

Since the ACS Meeting in San Francisco, I have been serving as the Division’s publicity contact. That entails a few things I have already thought of and any new things that you or the Executive Committee might think appropriate! Currently, I am coordinating the development and maintenance of the web site as well as publicizing the election of our Divisional Officers in their local sections.

I would like to be more proactive in publicizing the important research that our members are presenting at ACS Meetings. ACS typically selects a limited number of papers, papers that highlight important scientific discoveries, to feature in press releases. I would obviously like more of that attention to be focused on COMP! You can help me to find suitable papers by telling me about your work if you think that it might fit the guidelines I have listed below. Write to me with your idea, I’ll work with you to get it in shape—to be sure it’s explained in layman’s terms, for instance, and to work up a snappy title—and then pitch it to the folks at the ACS Press Office.


1) The research has a DIRECT impact on the public’s life.

2) The work is novel and groundbreaking.

Remember, the closer the discovery is to becoming useful, the more likely it will be featured. Anything to do with food, health, art, or education has high intrinsic interest.

Please contact me with your ideas at

Andy Holder

Martin Karplus to be Honored

2001 ACS Award for Computers in Chemical & Pharmaceutical Research

Martin Karplus, Harvard University and Louis Pasteur University, Strasbourg, France has received the ACS Award for Computers in Chemical & Pharmaceutical Research, for 2001. Professor Karplus’ award address will lead off the "Energy Landscapes of Proteins, Glasses and Clusters: Dynamics, Folding, Function and Prediction" symposium at the San Diego meeting. (For more on COMP programming at this meeting see the next story.)

Winning Paper at the Emerging Technology Symposium

$1000 award presented at the Washington DC ACS national meeting.

The first ever Emerging Technology Symposium was held at the American Chemical Society National Meeting, Washington, DC, August 22, 2000. The symposium was organized under the auspices of the ACS Division of Computers in Chemistry by Prof. Donald B. Boyd (Indiana University - Purdue University at Indianapolis). The symposium has as its objective to stimulate, reward, and publicize methodological advances in computational chemistry.

The winning speaker was Prof. Amiram Goldblum (Hebrew University of Jerusalem) for his work with his former student Meir Glick, who has moved on to become a postdoctoral fellow at Oxford, England. Their paper was entitled "A novel stochastic algorithm for structure predictions in proteins and for biomolecular interactions." Prof. Goldblum, was presented with a check for $1000, sponsored by Schrödinger, Inc.

The other six speakers were awarded a complimentary volume of "Reviews in Computational Chemistry" by Dr. Boyd, editor of the Wiley book series.

  • Dr. Melissa L. Plount Price, who was completing her studies with Prof. William L. Jorgensen at Yale University

  • Mr. Matthew Randolph Lee, a student of Prof. Peter A. Kollman at the University of California, San Francisco.

  • Prof. Randy J. Zauhar, University of the Sciences in Philadelphia, in collaboration with Prof. William J. Welsh.

  • Mr. Shiang-Tai Lin, a student of Prof. Stanley I. Sandler at the University of Delaware.

  • Dr. Thomas F. Hendrickson, Agouron Pharmaceuticals, a Pfizer company.

  • Dr. Joao M. Aires-de-Sousa, New University of Lisbon, Portugal, in collaboration with Prof. Johann Gasteiger.

The contributed talks were evaluated based on the expected impact of the research on the future of computational chemistry. The talks were judged by a panel of experts consisting of:

  • Prof. Curt Breneman, Rensselaer Polytechnic Institute and Treasurer of COMP.

  • Dr. George R. Famini, U.S. Army Aberdeen Proving Ground and a past Chair of COMP.

  • Dr. Charles H. Reynolds, R. W. Johnson Pharmaceutical Research Institute and a past Chair of COMP.

  • Dr. Peter S. Shenkin, Schrödinger, Inc.

  • Dr. David C. Spellmeyer, DuPont Pharmaceuticals Research Laboratories and 2001 Chair of COMP.

  • Dr. Terry R. Stouch, Bristol-Myers Squibb Pharmaceutical Research Institute.

As organizer, I want to thank all those who participated in or attended the symposium. The generous sponsorship of Schrödinger, Inc. ( is greatly appreciated. Owing to the success of the symposium, a second emerging technologies symposium will be held at the ACS National Meeting in Chicago, August 2001, when another prize of $1000 will be awarded.

Donald B. Boyd

Invitation to Participate in the Symposium on Emerging Computational Technologies at the 125th Anniversary of the ACS

$1000 prize to be given at the Chicago ACS national meeting, August 2001.

COMP will be holding the second annual Symposium on Emerging Technologies as part of the anniversary celebrations. The symposium will be held at the American Chemical Society National Meeting, Chicago, Illinois, USA, August 26-30, 2001. The objective of the symposium is to stimulate, reward, and publicize methodological advances in computational chemistry.

Participation is invited. The talks will be evaluated by a panel of experts based on the impact the research will have on the future of computational chemistry and allied sciences. The symposium will be ideal for presenting your latest and best research on new techniques and software development.

A $1000 prize, kindly sponsored by Schrodinger, Inc. (, will be presented for the best talk at the symposium.

To participate, it is necessary to submit a regular short ACS abstract via It is also necessary that a long (1000-word, text-only) abstract be e-mailed to the organizer no later than April 9, 2001. The talks must be original and not be repeats of talks at other ACS symposia. The long abstracts will be evaluated, and those individuals selected for an oral presentation at the symposium will be notified by the end of April. Applications for the Emerging Technologies Symposium that cannot be accepted will be rescheduled into one of the other COMP sessions.

The long abstracts and other inquiries should addressed to the organizer of the symposium, Prof. D. B. Boyd (contact information is provided below).

Donald B. Boyd

222nd National ACS Meeting

San Diego, CA, April 1-5, 2001

COMP has been identified as one of six areas of concentrated programming for the 222nd National ACS Meeting in San Diego, CA. COMP will sponsor symposia in twelve areas at the spring show:

Planned COMP symposia include:

  1. New Computer Architectures in Chemistry—Challenges and Benefits

  2. Methods for Addressing Time and Length Scale Problems in Molecular Simulation

  3. Artificial Intelligence in Computational Chemistry

  4. Designing Focused Libraries for Drug Discovery: Hit to Lead to Drug

  5. Energy Landscapes of Proteins, Glasses and Clusters: Dynamics, Folding, Function and Prediction

  6. Computational Studies of Molecular Electronic Devices

  7. Visualizing Chemistry: Using Animations, Graphics, and Modeling to Teach Chemistry

  8. Computational Studies of Reaction Mechanisms and Enzyme Modes of Action

  9. ACS Award for Computers in Chemical & Pharmaceutical Research: Computational Chemistry & Molecular Modeling Instruction (Co-sponsored with PHYS)

  10. Advances in 3D Searching and Pharmacophores (Co-sponsored with CINF)

  11. Structure-Based Data Mining (Co-sponsored with CINF)

  12. Computational Chemistry and Molecular Modeling Instruction (Co-sponsored with CHED and BIOTECH)

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

Chicago, Fall 2001

  1. Emerging Technologies
  2. QM/MM Methods
  3. Linking Genomic Information with Drug Design
  4. Docking and Scoring
  5. New topics in QSAR
  6. Cheminformatics
  7. Carbohydrate Modeling
  8. Modeling Ligand Interactions with Membrane Proteins
  9. Conformational Analysis
  10. Computational Organometallic Chemistry
  11. Molecular Modeling and the Experimental Validation of Reaction Mechanisms
  12. Computational Modeling and Simulation of Self-Assembled Materials (To be co-sponsored with COLL)
  13. Mesoscale Modeling of Polymers (To be co-sponsor with PMSE)

Orlando, Spring 2002

  1. Ab initio Molecular Dynamics
  2. New Basis Sets for Quantum Chemistry
  3. Semi-empirical Molecular Orbital Methods
  4. Molecular Modeling Across the Periodic Table
  5. Modeling Nucleic Acids
  6. Rational Drug Design
  8. Electrostatics/Solvation
  9. Enhanced Sampling Techniques in Molecular Dynamics and Monte Carlo Simulations
  10. Chemometrics

Boston, Fall 2002

  1. New Developments in Force Fields for Molecular Modeling
  2. Computational Chemistry in Chemical Education

COMP Division Web Site Continues to Improve

Misplaced your newsletter? It’s all right here.

Since the last newsletter, several new sections have been added to the division's web site. These include:

  • COMP Program for the upcoming San Diego ACS Meeting
  • Back issues of the Division Newsletter, including the very first one from 1974
  • Divisional Bylaws and Officer Duties, in Adobe .pdf format
  • Winners of the first CCG Excellence Awards
  • Announcement of the Second Annual Symposium on Emerging Technologies and Award
  • Web-based resources for computational chemists

Let us know what YOU want to see, especially additions to the list of Web-based resources, by sending email to Andy Holder at

Lisa M. Balbes, WebMaven

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

Medicinal and Pharmaceutical Symposia in San Diego of Interest to COMP Members

Medicinal and Pharmaceutical chemistry has been identified as an area of concentrated programming for the Spring 2001 meeting. Here is a sampling of some of these symposia likely to be of interest to COMP members. Each is identified by the sponsoring division.

Biotechnology Information: Bioinformatics, Receptors & Combinatorial Chemistry (PMSE, BTEC)
Genomics and Proteomics Technologies & Applications (BIOT, BTEC)
Drug Membrane Interactions (MEDI)
Candidate Enhancement Technologies (MEDI)
Natural Products: Nature's Combichem (MEDI)
Protease-Activated Receptor (PAR) Antagonists (MEDI)
Accelerating Drug Discovery with Structured-based Drug Design Tools (MEDI, BTEC)
Solid and Solution-Phase Synthesis & Techniques: Generation of Combinatorial Libraries (ORGN, BTEC)


Computational Modeling and Simulation of Self-Assembled Materials

A Symposium to be held at the 222nd National American Chemical Society Meeting in Chicago, IL
August 26-30, 2001

Sponsored by the Division of Colloid and Surface Chemistry
Co-Sponsored by the Division of Computers in Chemistry
and the Division of Fluorine Chemistry

Co-Organizers:Mario Blanco, California Institute of Technology, BI 139-74, Pasadena, CA 91125 (, Rick Ross, 201-2E-23, 3M Company, St. Paul, MN 55144 (


This symposium will be focused on the computational modeling and simulation of self-assembled materials such as self-assembled organic monolayers, multi-layer films, and polymers. Contributions are requested which cover a wide range of chemistries including hydrocarbon, fluorocarbon, silane-based, mixed chemistry and more. The modeling of materials as freestanding films and membranes as well as on substrates is of interest. Papers are requested for the symposium, which will cover a wide-range of molecular compounds, synthetic polymeric materials, biological compounds, and biopolymers. Contributions focused on self-organization involving both polymeric sidechains and/or backbones are of great interest. Papers are also requested employing a wide range of methodologies including for example atomistic molecular modeling and simulation approaches, mesoscale approaches, and more.

Abstract Deadline:

Abstracts for talks and poster sessions are being accepted now. Deadline for submission of 150-word abstract is April 30, 2001. The co-organizers will select approximately 28 for talks.

Abstract Submission Procedure:

Submit abstracts via the Online Abstract Submittal System (OASys) at when abstract submittal for the 222nd National ACS Meeting becomes available. Identify this symposium under the Division of Colloid and Surface Chemistry and input your abstract. Please also send a copy of your abstract to one of the symposium organizers at your earliest convenience.

For more information, please contact one of the co-organizers above.

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.