Chairs' Final Progress Report Regarding the 1988 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. Peter A. Kollman, Co-Chairman
Department of Pharmaceutical Chemistry
University of California, San Francisco
San Francisco, California, USA

July 21, 1988

Interest in the second Computational Chemistry Gordon Conference was commensurate with the high activity in this important area of research. The conference was held at Plymouth State College (South Site), Plymouth, New Hampshire, July 4-8, 1988. Based on responses received on the survey forms filled out at the conference, the meeting was very worthwhile and beneficial to the participants, and the facilities were satisfactory.

There were 240 applicants who wanted to attend. Fortunately we were able to get the attendance limit raised from 135 to 150, which contributed to a more successful conference. The high number of applicants is remarkable in light of the fact that there are about 30 other meetings and symposia, almost all of which are new this year, covering one of more aspects of computational chemistry.

The demographics of those accepted to the conference closely paralleled the demographics of applicants (similar to the way Drs. Boyd and Lipkowitz organized the first conference in 1986). Representatives from 104 organizations were accepted: 50% of the attendees were from 48 colleges and universities, 35% were from 41 pharmaceutical, chemical, and hardware/software companies, 15% were from 15 government and private laboratories. 15% of the participants were from outside the US representing 15 countries. The demographics produced a cross-fertilization of subspecialties engendering growth of the field. About two-thirds of the attendees were not at the 1986 conference, thereby bringing in fresh perspectives.

Consistent with the objectives set for this conference when it first met in 1986, many facets of computational chemistry were represented in the program and a proper balance between methodology and applications was achieved. Theory/methodology and applications must go hand in hand. Theory per se is of little interest if its use is not demonstrated. Conversely, specific applications (most of which are in computer-assisted molecular design and three-dimensional structure elucidation) are of interest to a narrow segment of any audience unless the methodology is discussed in sufficient detail to show wide applicability.

A broad range of topics were covered in some depth: macromolecular simulations (molecular dynamics) of proteins and lipids, charge polarizability, protein folding, free energy perturbation calculations, conformational analysis of drug-sized molecules, molecular mechanics, pharmacophore mapping, computer-assisted molecular design, distance geometry, applied quantum mechanics at the ab initio and semiempirical levels, quantitative structure-property relationships, and electronic and conformational properties of inorganics and solids.

The widely based discussions following each of the 26 invited talks indicate that a good vigorous mix of interests were represented at the conference. Private comments indicated that only one or two talks, such as at the distance geometry session, were too specialized and should have been aimed at a broader audience.

The quality and freshness of the 62 poster papers were excellent. The range of topics was diverse enough to appeal to a wide variety of interests. Several people commented that they liked the way the program was organized with two full evening poster sessions. The two sessions were purposely designed so as not to have all the quantum mechanical papers together, or all the molecular mechanics papers together, etc. The attendees appreciated this arrangement because it gave presenters on one night an opportunity to see other posters in their field on the other night. Those presenting posters remarked that the discussions evoked were very good.

The question of whether to have the Computational Chemistry conference meet again in 1989 or 1990 was discussed at a plenary session. By overwhelming vote, it was decided that the conference should meet again in 1990. Despite the uncertain future of the Gordon Conference on Quantitative Structure-Activity Relationships (QSAR), a conference which in recent years had trended toward molecular modeling, most of the attendees favored continuing with the biennial meeting of the Computational Chemistry conference. Regarding the 90 individuals unable to attend because of the size limit on Gordon Conferences, less than 10 wrote or telephoned the chairmen to express their interest in having the conference meet every year.

The advantage of academic/industrial/government collaboration is one of the reasons the conference was set up with one chairman from academia and one from an industrial. Professor William L. Jorgensen (Purdue) and Dr. John McKelvey (Kodak) were elected by the conferees to serve as 1990 Chairman and Vice-Chairman, respectively.

An Advisory Committee consisting of past chairmen, Dr. Donald B. Boyd (Lilly), Professor Kenneth B. Lipkowitz (IUPUI), and Professor Peter Kollman (UCSF), will provide assistance and counsel to the new chairmen.

The duties of the Chairmen will be to invite the speakers and discussion leaders, to handle the applications for attendance, and to prepare the program and reports. The Vice-Chairman will be responsible for organizing the two poster sessions. The Chairman and Vice-Chairman will share the responsibility to apply for funding to support the conference. In order to provide continuity and rotate the chairmanship between academic and industrial representatives, the Vice-Chairman will assume the chairmanship at the following conference. Thus at the 1990 conference the new Vice-Chairman to be elected will be from academia.

We thank the following organizations for generous and essential support of and commitment to the conference: Gordon Research Conference Board of Trustees, Air Force Office of Scientific Research, Office of Naval Research, Quantum Chemistry Program Exchange (Indiana University), Eli Lilly and Company, and the University of California at San Francisco.

In the future, the Gordon Conference Office should implement a system so that those applicants not accepted receive a notification that their application was not approved by the Selection Committee. The present system of notification is inadequate. Although all applicants are sent a slip that their application was received in the mail, only those individuals accepted hear anything further from the GRC office. This causes the chairmen (and Gordon Conference office) to be burdened with many telephone calls from people anxiously awaiting acceptance. For the convenience of the applicants, the industrial co-chairman took it upon himself to send out explanatory letters to those not accepted about four weeks before the conference. "Not-accepted" notifications should be sent out by the Gordon Conference office when the chairmen knows he will not or cannot accept someone. There should be an option on the weekly lists that the chairmen receive to check when they want the "not-accepted" notification sent. Typically at a Gordon Conference, it is possible to accept 5-10 additional applicants the last week or two before the meeting when those previously accepted decide not to register. One of us wrote letters reminding those already accepted to inform us if they had changed their plans about attending. These letters did stimulate some responses. Again it would be helpful if the Gordon Conference office would send out reminders like this.


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