The Computers in Chemistry Division
Spring 1998 Newsletter
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
- 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.
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 firstname.lastname@example.org.
Michelle M. Francl, Secretary, COMP
ChairDr. Frank Brown - fbrownL@prius.jnj. com
Past ChairDr. Charles H. Reynolds - creynolds@rohmhaas. com
TreasurerDr. Walter E. Reiher, III- Wally_Reiher@cc.chiron. com
SecretaryDr. Michelle Francl - email@example.com
CouncilorsPeter Gund - firstname.lastname@example.org
Dr. Thomas H. Pierce - email@example.com
Dr. Peter C. Jurs - pcj@psu. edu
Alternate CouncilorsDr. Karen D. Rappaport firstname.lastname@example.org
Dr. Dan Dolata - dolata@ai. chem. ohoiu. edu
Dr. Hugh B. Woodruff
Program ChairDr. M. Dominic Ryan - email@example.com Program Vice-Chair Dr. Ralph Wheeler - RAWheeler@chemddept.chem.uoknor.edu
The Computers in Chemistry Newsletter is published twice a year. Submissions are always welcome. Send meeting announcements or other items of interest to:
Department of Chemistry
Bryn Mawr College
Bryn Mawr, PA 19010
DIVISION OF COMPUTERS IN CHEMISTRY
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 DesignDr. Mark A. Murcko, Vertex Pharmaceuticals Inc., 40 Alston St., Cambridge, MA 02139, voice: 617-576-3111;fc4x. 617-576-2109,- email. firstname.lastname@example.org
Computational Chemistry and Transition MetalsDr. Michelle Francl, Department of Chemistry, Bryn Mawr College, Bryn Mawr, PA 1901 0, voice: (610)526-5108; e-mail. email@example.com
Computational Chemistry and the ClassroomDr. Jeffrey D. Madura, Deparhnent of Chemistry, University of South Alabama, Mobile, AL 36688; voice: 334-460-7430, fax. 334-460-7359, e-mail. firstname.lastname@example.org
Molecular Mechanics Parameters and ParameterizationDr. Thomas Halgren, Merck and Co.
Molecular Simulations with Extended LagrangiansDr. 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. email@example.com.
Combinatorial ChemistryDr. David Spelimeyer, Chiron Corporation, Emeryville, CA 94608, voice: (510)601-3313, fax. (510)601-3360, email. firstname.lastname@example.org
Building the Bridge Between Computational Chemistry and Process ModelingDr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice (412)492-5359,- email rickr@ppg.Scripps.edu.
Modeling of NMR Chemical ShiftsDr. 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
Crossing Time Scales
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!
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.