Entering Modeling Space. An Apprenticeship in Molecular Modeling

Twenty years ago computer modeling had made its first major impact on the chemist's patterns of thought. Now it is prominent in research and graduate education, and has made its presence felt throughout the undergraduate curriculum. I describe two consultations with chemists specializing in synthesis, by which I intend to illustrate (1) attitudes of novices to the craft; (2) experiences in apprenticeship which include flights of depression, disillusion, and elation; and (3) changes in their judgment of computer modeling as they make it part of their armory of concepts and images. The examples treat aspects of the chemical system not easily incorporated into structural formulas (chirality) and even physical models (relative energetics), but which are offered in computer modeling systems with molecular mechanics or quantum mechanical energy estimators. On the way, we can arrive at a notion of the changing value of computer modeling, and its impact on the chemist's frame of mind.