Chairs' Final Progress Report Regarding the 1986 Gordon Research Conference on Computational Chemistry

Dr. Donald B. Boyd, Co-Chairman
Lilly Research Laboratories
Eli Lilly and Company
Lilly Corporate Center
Indianapolis, Indiana, USA

and

Prof. Kenny Lipkowitz, Co-Chairman
Department of Chemistry
Indiana University - Purdue University at Indianapolis
Indianapolis, Indiana, USA

October 13, 1986

This inaugural conference was held at Colby-Sawyer College, New London, New Hampshire, August 18-22, 1986. Based on responses we received both verbally and in the form of the questionnaires filled out at the conference, the meeting was highly worthwhile and beneficial to the participants.

Interest in this first conference on computational chemistry was gratifying. There were about twice as many applicants as available openings (150). The composition of the conference closely reflected the numbers of applicants in several occupational and geographical categories: 50% were from academia, 40% from industry, and 10% from government and private laboratories. All told, we received applications from 183 organizations and were able to have 123 represented. Represented were 56 colleges and universities, 52 companies, and 15 other organizations. A total of 12 countries were represented: 19% of the applicants and those accepted were from outside the US.

There were sessions devoted to chemical reaction mechanisms, proteins, molecular mechanics, molecular orbital calculations, molecular graphics, and supercomputers. The quality and freshness of the 19 invited talks and 56 accepted poster papers were excellent. Several people commented that they liked the way the program was organized in regard to the number of speakers and the two evenings devoted to poster sessions. The discussion was very good both in and out of the lecture hall.

It was decided at the conference that it should meet every two years in even numbered years so as to alternate with the Gordon Research Conference on Quantitative Structure-Activity Relationships, which meets in odd-numbered years. (Many of the participants, especially those from industry and those interested in computer-assisted molecular design, attend the QSAR Conference regularly.) Furthermore, to insure a successful balance between industrial and academic scientists, it was decided to continue to have one co-chairman from industry and one from academia. They will be elected at each meeting to organize the next one.

We believe a foundation has been laid for a successful and useful conference series. One of the hallmarks that we would like to maintain for future Computational Chemistry Gordon Conferences is coverage of applications of all aspects of computational chemistry to interesting, real-world research problems. We do not view computational chemistry as synonymous with theoretical or quantum chemistry, although certainly these play an important part in computational chemistry. The Gordon Conferences will attempt to be unique in scope, rather than duplication of the already large number of excellent theoretical chemistry conferences.

A round table discussion of molecular mechanics parameters led to formation of a committee to formulate guidelines for a set of molecules which could serve as testing standards for existing and new force fields and parameters. Also, the committee aims to develop standards for energy minimization. When the committee, for which Bernie Brooks (NIH) volunteered to be secretary, arrives at some conclusions, the plan is to publish the recommendations.

Donald B. Boyd (Eli Lilly and Company) and Peter A. Kollman (UCSF) were elected by the participants to be co-chairmen of the 1988 conference. The site and exact date for the summer 1988 conference have not yet been set by Gordon Conference Board of Trustees.

A steering committee for the conference was appointed consisting of Kenny Lipkowitz (IUPUI), John McKelvey (Eastman Kodak), Lee Allen (Princeton), and Lou Allinger (Georgia). The purpose of this steering committee is to advise and assist the next co-chairmen to further the mission of the conference. In future years, the immediate past co-chairmen will serve on this committee. Suggestions for speakers and topics for the next conference may be sent to the committee members or to the co-chairmen.

The organizations that contributed to the conference were acknowledged at the opening session. We remain grateful for all the support we received from Eli Lilly & Company, IUPUI, Air Force Office of Scientific Research, QCPE, and Hoffmann-LaRoche.


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