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"Computational Methods in Chemical Design", Bavaria

The fourth biennial meeting on "Computational Methods in Chemical Design" was held at Kloster Irsee, Bavaria from May 15-20, 1994. The program included a course sponsored by the Federation of European Biochemical Societies. 130 participants from 23 countries contributed over 60 lectures and posters. Lectures dealing with small-molecule crystallographic topics included those of J. J. Stezowski (crystal disorder), J. A. Kroon (scope and applications of X-ray diffraction), S. R. Byrn (polymorphs and solvates of pharmaceuticals), G. Desiraju, G. Klebe, K. D. M. Harris, and R. Hamilton (different aspects of molecular recognition, including hydrogen bonding), L. Leiserowitz (surface studies), A. Gavezzotti (crystal structure prediction from intermolecular potentials), J. Glusker (Mg and/or Zn ions in enzymes), Z. Dauter and J. Pflugrath (modern experimental aspects), M. Spackman (molecular properties from diffraction data). Biological macromolecules were discussed by C. Orengo (protein architecture), N. Borkakoti (collagenase and family proteins), V. Heinemann (synthetic DNA and RNA molecules), A. Lesk (conformational analysis of antigen binding sites), G. Harbison (structure and dynamics of biomolecules by NMR), and L. Kroon-Batenburg (oligosaccharides by 2D NMR and molecular dynamics). Modeling studies were described by W. L. Jorgensen (complexes between neutral molecules and organic hosts), P. Stouten (time-saving techniques), T. Brinck (use of calculated potentials and ionization energies), and D. Rohrer (generation of structure-activity relationship models). Stereo-images of collagenase-fragment proteins presented by N. Borkakoti and the disordered arrangements of guest molecules in cyclodextrins illustrated by J. Stezowski were among the most visually striking and memorable graphics presented at the meeting.

K. Krüger (Mülheim) chaired the organizing committee and J. Stezowski (Nebraska) chaired the international program committee. Sponsorship came from the European Science Foundation, the Commission of European Communities (DG XII), IUCr, Deutsche Gesellschaft für Kristallographie, and Gesellschaft für Deutsche Chemie (KSAM). The facilities, environment, and surroundings provided by Kloster Irsee were excellent.

Frank Herbstein and his wife in Fuzhou, China, 1994.
Frank Herbstein
Chairman, Commission on Small Molecules