The Computers in Chemistry Division
Spring 1998 Newsletter

Treasurer's Report

Corporate Support, Book Series and Division's Financial Status

We gratefully acknowledge our corporate sponsors for this year for their generous support of symposia and events at the National Meetings:

  • Molecular Simulations, Inc.
  • Digital Equipment Corporation
  • Merck
  • Gensia
  • Glaxo Wellcome
  • Isis Pharmaceuticals
  • Parke Davis
  • Tripos, Inc.

COMP is the sponsoring division for a number of new books in the ACS Symposium series. In 1997, contracts were completed for 5 books--an outstanding number-- one of which has already been published: Neocles B. Leontis and John SantaLucia, Jr., Eds. Molecular Modeling of Nucleic Acids ACS, Symposium Series No. 682.

Timothy G. Mattson and Theresa Windus, Eds. Computational Chemistry on MPPs, Clusters and Other Novel Architectures

Karl Irkura and David J. Frurip, Eds. Computational Thermochemistry: Prediction and Estimation of Molecular Thermodynamic

Abby Panill and M. Rami Reddy, Eds. Rational Drug Design

Jiali Gao and Mark A. Thompson, Eds. Hybrid Quantum Mechanical and Molecular Mechanical Methods

As the sponsoring division, COMP receives significant royalty on the sales of these volumes. Members of the Division are entitled to a 40% pre-publication discount on ACS Symposium Series Books sponsored by the Division. Thanks to the editors, contributors, and reviewers for their efforts and their support of COMP!

Finally, I'm pleased to report that COMP remains on sound financial ground. At the time of this writing (New Year's Eve), I still don't have all of the financial information for the year to close the books, so these figures are preliminary. We roughly broke even in 1997. On the books, we technically lost $5000, but this includes payment in 1997 of some National Meeting expenses carried over from 1996. As usual, I will be submitting a full financial report to ACS as part of the Division's Annual Report, due March 15. Please contact me if you would like to see a copy of our full financials.

Wally Reiher, Treasurer or

Election Results and Web Site Directory

Update from Division Secretary

I would like to thank the members who took the time to return ballots in the summer elections. George Famini, fresh from his successful tour of duty as the COMP program chair will serve as chair-elect in 1998, and will follow Frank Brown as chair in 1999. Peter Jurs will serve a three year term (1998-2000) as councilor, while Hugh Woodruff is an alternate councilor for the same term. The division would like to thank George Famini, Dominic Ryan, Hugh Woodruff, Peter Jurs and Bill White for their willingness to serve and run.

The division executive committee met in Las Vegas during the Fall ACS meeting to plan division activities and symposia for upcoming meetings. The division's programming and financial situation is excellent. In particular this is due to the aggressive fund raising our symposia chairs have done, as well as the ACS contributions (based on attendance at past meetings). Your support of COMP programming at these meetings is a big part of our success. George Famini, who has done a tremendous job of programming for the division, stepped down at the end of 1997. His successors are Dominic Ryan from Smith Kline Beecham and Ralph Wheeler from the University of Oklahoma. We are continuing to plan for the twenty-fifth anniversary of the division in 1999. The celebration will provide a good warm up for all those turn of the century parties to follow. Currently, we are planning a variety of symposia as well as a dinner. If you have suggestions, or want to volunteer to help with the festivities, please get in touch with Dominic Ryan or Ralph Wheeler.

Thanks also to all of you who took the time to return the information cards for the new on-line membership directory. The directory should be accessible from our web page beginning in late January. The directory will allow members to search for other members by name, location, and specialty. The data will be updated every four months, but members will be able to add information, such as an e-mail address, specialty or web site, to their own entries at any time. We hope that the information and accessibility of it will be of use to our members. If you have any comments on the directory, either now, or when it comes up, please address them to me at

Michelle M. Francl, Secretary, COMP

Division Officers


Dr. Frank Brown - com

Past Chair

Dr. Charles H. Reynolds - creynolds@rohmhaas. com


Dr. Walter E. Reiher, III- Wally_Reiher@cc.chiron. com


Dr. Michelle Francl -


Peter Gund -
Dr. Thomas H. Pierce -
Dr. Peter C. Jurs - pcj@psu. edu

Alternate Councilors

Dr. Karen D. Rappaport
Dr. Dan Dolata - dolata@ai. chem. ohoiu. edu
Dr. Hugh B. Woodruff

Program Chair

Dr. M. Dominic Ryan - Program Vice-Chair Dr. Ralph Wheeler -

Publication Schedule

The Computers in Chemistry Newsletter is published twice a year. Submissions are always welcome. Send meeting announcements or other items of interest to:

Lisa Chirlian
Newsletter Editor
Department of Chemistry
Bryn Mawr College
Bryn Mawr, PA 19010


216th National ACS Meeting

August 23-27, 1998 - Boston, MA

Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1998 to respective session or symposium chairperson(s).

De Novo Drug Design

Dr. Mark A. Murcko, Vertex Pharmaceuticals Inc., 40 Alston St., Cambridge, MA 02139, voice: 617-576-3111;fc4x. 617-576-2109,- email.

Computational Chemistry and Transition Metals

Dr. Michelle Francl, Department of Chemistry, Bryn Mawr College, Bryn Mawr, PA 1901 0, voice: (610)526-5108; e-mail.

Computational Chemistry and the Classroom

Dr. Jeffrey D. Madura, Deparhnent of Chemistry, University of South Alabama, Mobile, AL 36688; voice: 334-460-7430, fax. 334-460-7359, e-mail.

Molecular Mechanics Parameters and Parameterization

Dr. Thomas Halgren, Merck and Co.

Molecular Simulations with Extended Lagrangians

Dr. Joel S. Bader, CuraGen Corp., 322 E. Main St., Branford, CT 06405, voice: (203)481-104x236, fax.- (203)481-1106, email. jsbader@curagen. com.
Dr. Steven Rick, National Cancer Institute, Bldg 430, Frederick, MD. 21702-1201, voice: (301) 846-5549; fax: (301) 846-5762, email.

Combinatorial Chemistry

Dr. David Spelimeyer, Chiron Corporation, Emeryville, CA 94608, voice: (510)601-3313, fax. (510)601-3360, email.

Building the Bridge Between Computational Chemistry and Process Modeling

Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice (412)492-5359,- email

Modeling of NMR Chemical Shifts

Dr. Julio C Facelli, Centerfor High Performance Computing, 85 Student Services Blg, Salt Lake City, UT 84112, voice: (801)581-5253; fax. (801)585-5366, and Dr. Angel de Dios, Department of Chemistpy, Georgetown University

Mol. Graphics & Modeling Society Plans Conference

"Molecular Modeling in the Large: Bridging scales in space, time, and complexity"

Princess Resort, San Diego CA December 6-10, 1998

The following sessions are being arranged:
Bootstrapping from low resolution data/ Bioinformatics
General Methods and Collaborative Efforts
Therapeutic Approaches
Crossing Time Scales
Multiphase Systems
Design of Large Scale Systems; Assembly and Modifications

The meeting is intended to be cross-disciplinary, focusing on bringing together computational and experimental scientists to review the state of the art in calculating large-scale and complex systems.

The COMP division wants your suggestions for Symposium topics!

Visit the COMP division Web page at and enter your suggestions or send e-mail to Dominic Ryon, Program Chair

Division of Computers in Chemistry Membership Application


If you are already an ACS member, please include your membership number (from your membership card or C&E News Mailing label):
and your status (Member, National Affiliate, Student):

If you are not an ACS member but wish to be a Division Affiliate, check here.

Dues are $10 per annum for all but student members, for whom dues are $5 per annum.

Please send a check to: Prof. Michelle M. Francl, Department of Chemistry, Bryn Mawr College, Bryn Mawr, PA 19010

If you would like to pay with a credit card, call ACS Member Services at (800)333-9511. General ACS Division Membership forms (accepting credit card payments) are also available at the Divisional Information Display that is typically centrally located at all National ACS meetings.

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.