A Brief History of the Gordon Research Conference on Computational Chemistry

Donald B. Boyd, Ph.D.
Research Professor
Department of Chemistry and Chemical Biology
Indiana University-Purdue University at Indianapolis (IUPUI)
Indianapolis, Indiana 46202-3274, U.S.A.

For additional information, see the chapter by D. B. Boyd and K. B. Lipkowitz, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 2000, Vol. 14, pp. 399-439. History of the Gordon Research Conferences on Computational Chemistry.

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Background:

Each year, there are well over 100 Gordon Research Conferences (GRC) on a wide variety of scientific subjects of interest of molecular scientists. These are organized by the GRC organization (at the University of Rhode Island) with the help of eminent scientists in each of the subjects. Many of the summer conference sites have been in New Hampshire, but more recently an increasing number of sites in other parts of the United States and around the world have used.

In the 1960s, the term "computational chemistry" had not yet come into use. Back then, a theoretical (quantum) chemistry GRC series existed, but the leadership of that group wanted to have a larger attendance than the GRC would allow (ca. 140 maximum), and they wanted to be able to publish the proceedings as books. Hence the theoretical chemists parted ways with the GRC organization to become the American Theory Conferences. In addition, there were other highly respected regular conferences, such as the Sanibel Symposia, also focusing mainly on quantum chemistry. Thus, the need for meetings in the field of quantum chemistry were very well satisfied. But what about other facets of what we now call computational chemistry? For instance, there was no real home for scientists doing molecular modeling, molecular mechanics, or macromolecular simulations.

The idea for a GRC on computational chemistry was conceived by the author while at the March 1982 National Meeting of the American Chemical Society in Las Vegas, Nevada, where he had been invited to give a talk about computing in the pharmaceutical industry. The vision of the author was that quantum chemistry was only one part of an emerging field of computational chemistry. Molecular graphics, molecular modeling, molecular mechanics, molecular simulations, computer-aided drug design, polymer and materials design, chemical information and databases, chemical software development, computer-aided chemical education, computer-aided structure determination, organic synthesis planning, and other computational technologies were bound to become increasingly important to molecular science. All these topics fit under the umbrella of computational chemistry. The reason for founding a GRC on computational chemistry was to bring together all facets of the field in a balanced manner and in an atmosphere ideal for collegial exchange of ideas.

Computational chemists in industry were few in number prior to 1980, but their numbers have since grown to be a significant fraction of all computational chemists. In fact, today many computational chemists work in the pharmaceutical industry. For healthy development of the whole field, the author, then a Research Scientist at Eli Lilly and Company with training in ab initio and semiempirical quantum chemistry, felt that a key to a successful conference series was to have balanced participation of both industrial and academic/government scientists. Including industrial chemists helps insure that practical as well as theoretical research problems are being addressed.

The Beginnings:

In 1984, the author interested Associate Professor Kenneth B. Lipkowitz (IUPUI) in co-authoring a proposal to the GRC Board of Trustees. Dr. Lipkowitz was an organic chemist by training who found molecular modeling easier to do than bench chemistry when he was caring for his young sons. In a proposal submitted August 17, 1984, Dr. Lipkowitz and I wrote:

"For many years the focus of a large number of theoretical 
chemists was on the development of better computational 
methods and approximations.  There was a small, but growing 
number of chemists who were interested in applying these 
methods to practical questions of concern to experimentalists.  
Computational chemistry has now achieved de facto recognition 
as a discipline through formation of the Division of Computers 
in Chemistry of the American Chemical Society and through the 
publications of Journal of Computational Chemistry, Journal of 
Molecular Structure, Computers and Chemistry, and Journal 
of Molecular Graphics.

"Software companies specializing in computational chemistry 
have entered the marketplace in recent years, and new 
companies are emerging yearly.  Laboratory chemists are 
finding the computational tools helpful to their research and 
want to learn how to use them better.

"[We] organized the first Symposium on Molecular Mechanics.  It 
was held in Indianapolis in 1983, and 140 scientists from all over 
the world attended.  The overwhelming success of that meeting 
led many of the attendees to urge us to arrange a similar 
meeting.

"At present there is no conference that concentrates, as we intend 
this conference to, on applications of computational chemistry.  
A number of regular theoretical conferences, such as the 
American, Canadian, and Sanibel theoretical meetings, deal 
mostly with quantum chemistry.  The closest Gordon Conference, 
Quantitative Structure Activity Relationships in Biology, is 
mainly concerned with drugs and meets in odd numbered years.  
The Computational Chemistry Conference will focus on other 
domains of computational chemistry and [would] meet in even 
numbered years."
Seconding letters to our proposal were kindly provided by Nobel Laureates William N. Lipscomb (Harvard) and Roald Hoffmann (Cornell), as well as Norman L. Allinger (Georgia), Richard W. Counts (QCPE), Kendall N. Houk (Pittsburgh), Daniel A. Kleier (Shell), and Peter A. Kollman (San Francisco). On October 15, 1984, the proposal was approved by the GRC Board of Trustees, and Dr. Alexander M. Cruickshank, then Director of the Gordon Research Conferences, scheduled the first conference for the summer of 1986.

Dr. Lipkowitz and I set about the important task of organizing the first conference. A lot of time was devoted to the preparation. The conference was a huge success. There were more than 255 applications for the 150 openings that were permitted. By very careful management, the co-chairmen achieved representation from 56 colleges and universities, 52 companies, and 15 government and private labs. Participation levels were exactly representative of those who applied to attend: 50% from academia, 40% from industry, and 10% from other; 19% of the participants were from outside the US. Such representation was maintained in the spirit of openness and fairness. The participants exhibited a high level of positive excitement throughout the week of the meeting.

Due to the very positive ratings by the participants, the Gordon Conference Board of Trustees gave approval to continuation of the conference. The plan was (and still is) to hold the computational chemistry conferences in even numbered years and the QSAR GRCs in odd numbered years. (The latter series of conferences was originally about QSAR and statistics, but evolved to incorporate considerable molecular modeling as it pertains to studying bioactive molecules. Recently it was renamed Computer Aided Drug Design.)

The first two GRCs on Computational Chemistry (1986 and 1988) had co-chairmen, one from industry and one from academia. The more common GRC practice of having Chairs and Vice-Chairs was adopted starting with the 1990 conference. In the new organization, the Vice-Chair moves up to become Chair four years after election.

To keep the critically important industrial/academic balance, the conferences alternate the Chair's job between someone from industry and someone from academia or a government lab. This alternation insures the cross fertilization of ideas from both practical and theoretical points of view. The Vice-Chair has responsibility for the poster sessions, and the Chair has overall responsibility.

Past chairmen continue their service on the Executive Steering Committee, which has an advisory responsibility.

Computational chemistry is so large and multifaceted that not all facets can be covered in a single conference. Each Chair will emphasize different facets. Over time, however, the conference series will attempt to cover all aspects of the field. The scope of the conference is thus envisioned to be similar to that of the book series Reviews in Computational Chemistry.

In keeping with the GRC format, attendance at each conference is generally limited to 140 in order to maximize informal interactions among the participants.


Honor Roll of Financial Supporters of Past Conferences:

1986:
GRC Board of Trustees, Eli Lilly and Company, IUPUI, Air Force Office of Scientific Research, QCPE, and Hoffmann-LaRoche.

1988:
GRC Board of Trustees, Air Force Office of Scientific Research, Office of Naval Research, QCPE, Eli Lilly and Company, and University of California, San Francisco.

1990:
GRC Board of Trustees, Eastman-Kodak, QCPE, Digital Equipment Corporation, Hoffmann-LaRoche, Eli Lilly and Company, and Tripos Associates.

1992:
GRC Board of Trustees, Eastman-Kodak, IBM, Stirling-Winthrop, and Tektronix.

1994:
GRC Board of Trustees, Cray Research, IBM, Tripos Associates, Ciba-Geigy, DuPont-Merck, Eli Lilly and Company, MDL, Merck, and Chiron.

1996:
GRC Board of Trustees, Astra-Hassle, Bristol-Myers Squibb, Chiron, Ciba-Geigy, DuPont-Merck, Eastman Kodak, Glaxo Wellcome, IBM, MDL, Merck, Molecular Simulations Inc., Rohm and Haas, Sandoz, SmithKline Beecham, and Zeneca.

1998:
GRC Board of Trustees, Bristol-Myers Squibb, Chemical Computing Group, DuPont Merck Pharmaceutical, IBM, R. W. Johnson Pharmaceutical Research Institute, Molecular Simulations Inc., Norvatis, Rohm and Haas, Tripos, Inc., and Zeneca.

2000:
GRC Board of Trustees, Hewlett Packard, Chemical Computing Group, MDL Information Systems, Sun, Norvatis, Janssen, Tripos, Molecular Simulations Inc., Smithkline Beecham, Rohm and Haas, Cray, Silicon Graphics, Schering Plough, Pharmacia and Upjohn, AstraZeneca, Compaq, Amgen, Pfizer, Genentech, Merck, Glaxo Wellcome, Congenomics, Moldyn, Schrodinger, Semichem, Parke-Davis, DuPont Pharmaceuticals, Bristol-Myers Squibb, Boehringer-Ingelheim, and Unilever.

2002:
GRC Board of Trustees, IBM Life Sciences, Hewlett Packard Life Sciences, Chemical Computing Group, and National Institutes of Health.

2004:
GRC Board of Trustees, IBM Corporation (Research, Life Sciences/Healthcare, Deep Computing), Sun Microsystems (Global Education and Research), and Hewlett Packard (Life and Materials Sciences).


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