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Symposium overview the Shell Conference on computer-aided molecular modelling

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Abstract

The ‘Shell Conference on ...’ series began in 1985 and meetings are held approximately twice a year. The idea behind the conferences is to bring together invited scientists from both universities and industry, and representatives from different Shell Research laboratories, to create a forum to discuss the future directions of the chosen research area. These meetings have embraced a wide range of topics of interest to Shell Research as a whole.

This particular conference, organised by the Analytical Department of the Koninklijke/ShellLaboratorium, Amsterdam (KSLA), was held on 4–6 October, 1987 at Hoenderloo in the Netherlands. The aim was to review the state-of-the-art and to discuss the future of molecular modelling and design. The programme itself consisted of a series of presentations on prescribed topics, panel discussions, and software and hardware demonstrations. Many of the presentations given consisted of overviews, experiences, advice and predictions for the future. The panel sessions, which involved the speakers within that session and a discussion leader who summarised some of the points made in an introduction, encouraged even further discussion and speculation. This overview attempts to catch the flavour of the meeting and convey some personal views that were expressed and conclusions drawn.

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References

  1. Dearing, A., J.Comput.-Aided Mol. Design, 2 (1988) 179–189.

    Google Scholar 

  2. Singh, U.C. and Kollman, P.A., J. Comput. Chem., 7 (1986) 718.

    Google Scholar 

  3. Ferrin, T.E., Huang, C.C., Jarvis, L.E. and Langridge, R., J.Mol.Graph., 6 (1988) 2, 13.

    Google Scholar 

  4. Connolly, M.L., Science, 221 (1983) 709.

    PubMed  Google Scholar 

  5. Bash, P.A., Singh, U.C., Langridge, R. and Kollman, P.A., Science, 236 (1987) 564.

    PubMed  Google Scholar 

  6. Singh, U.C., Brown, F.K., Bash, P.A. and Kollman, P.A., J. Am. Chem. Soc., 109 (1987) 1607.

    Google Scholar 

  7. Allen, F.H., Bellard, S.H., Brice, M.D., Cartwright, B.A., Doubleway, A., Higgs, H., Hummerlink, T., Hummerlink-Peters, B.G., Kennard, O., Motherwell, W.D.S., Rodgers, J.A. and Watson, D.G., Acta Crystallogr., Sect. B, 35 (1979) 2331.

    Google Scholar 

  8. Müller, K., Ammann, H.J., Doran, D.M., Gerber, P. and Schrepfer, G., In Harms, A.F. (Ed.), Innovative Approaches in Drug Research, Elsevier, Amsterdam, 1986, p. 125.

    Google Scholar 

  9. Vinter, J.G., Davis, A. and Saunders, M.R., J. Comput.-Aided Mol. Design, 1 (1987) 31–51.

    Google Scholar 

  10. Odell, B., J. Comput.-Aided Mol. Design, 2 (1988) 191–216.

    Google Scholar 

  11. Goodford, P., J. Med. Chem., 28 (1985) 849.

    Google Scholar 

  12. Dewar, M.J.S., Zoebisch, E.G., Healey, E.F. and Stewart, J.J.P., J. Am. Chem. Soc., 107 (1985) 3902.

    Google Scholar 

  13. Berendsen, H.J.C., J. Comput.-Aided Mol. Design, 2 (1988) 217–221.

    Google Scholar 

  14. Von Ragué Schleyer, P., Pure Appl. Chem., 56 (1984) 151.

    Google Scholar 

  15. Von Ragué Schleyer, P., J. Comput.-Aided Mol. Design, 2 (1988) 223–224.

    Google Scholar 

  16. Allinger, N.L. and Burkert, U., Molecular Mechanics, ACS Monograph No. 177, American Chemical Society, Washington D.C., 1982.

    Google Scholar 

  17. Clark, T., Handbook of Computational Chemistry, Wiley, New York, 1985.

    Google Scholar 

  18. Carnegie Mellon Quantum Chemical Archive, Dept. Chemistry, Carnegie Mellon University, Pittsburgh, PA 15217.

  19. Briels, W., Jansen, A.P.J. and Van der Avoird, A., Adv. Quantum Chem., 18 (1986) 131.

    Google Scholar 

  20. Ooms, G. and van Santen, R.A., Rec. Trav. Chim. Pays-Bas, 106 (1987) 69.

    Google Scholar 

  21. Catlow, C.R.A., J. Comput.-Aided Mol.Design, 2 (1988) 255–258.

    Google Scholar 

  22. Driessen, R.A.J., Loopstra, B.O., de Bruijn, D.P., Kuipers, H.P.C.E. and Schenk, H., J. Comput.-Aided Mol. Design 2 (1988) 225–233.

    Google Scholar 

  23. Weber, J., Fluekiger, P., Morgantini, P.-Y., Schaad, O., Goursot, A. and Daul, C., J. Comput.-Aided Mol. Design, 2 (1988) 235–253.

    Google Scholar 

  24. Cheetham, A.K., Nowak, A.K. and Betteridge, P.W., Proc. Ind. Acad. Sci. (Chem.Sci.), 96 (1986) 411.

    Google Scholar 

  25. Wright, P.A., Thomas, J.M., Nowak, A.K. and Cheetham, A.K., Nature, 318 (1985) 611.

    Google Scholar 

  26. Fuchs, H., Goldfeather, J., Hultquist, J.P., Spach, S., Austin, J.D., Brooks, F.P., Eyles, J.G. and Poulton, J., Comput. Graph., 19 (1985) 111–120.

    Google Scholar 

  27. Eyles, J., Austin, J., Fuchs, H., Greer, T. and Poulton, J., Pixel-planes 4: A Summary, Advances in Graphics Hardware 2: Proceedings of the Eurographics '87 Second Workshop on Graphics Hardware.

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Authors and Affiliations

  1. Koninklijke/Shell-Laboratorium Amsterdam (Shell Research B.V.), P.O. Box 3003, 1003AA, Amsterdam, The Netherlands

    G. R. Hays & D. P. de Bruijn

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  1. G. R. Hays
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  2. D. P. de Bruijn
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Hays, G.R., de Bruijn, D.P. Symposium overview the Shell Conference on computer-aided molecular modelling. J Computer-Aided Mol Des 2, 165–178 (1988). https://doi.org/10.1007/BF01531991

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