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Biomedical subjects

D P de Bruijn

Publications and source records attributed to D P de Bruijn.

2 recordsLinked to original sources

Symposium overview. The Shell Conference on Computer-Aided Molecular Modelling.

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, organized by the Analytical Department of the Koninklijke/shell-Laboratorium, 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 modeling 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.

Computer Simulation↗

Crystallographic modelling.

The project on crystallographic modelling aims at extending the application of interactive graphics to inorganic structures. Starting from the available expertise in organic and protein modelling, the symmetry of the crystal structure is used not only to draw fixed models of many unit cells of the structure, which as an entity can be interactively manipulated, but also to change details of the structures interactively with retention of the original symmetry. Real-time shifts of atom positions are automatically applied to all symmetry-equivalent atoms given the symmetry constraints. This also applies to translations and rotations of groups of atoms. In order to get feedback about these structural changes one can simulate powder diffraction patterns in real-time mode and compare them with the experimental powder patterns. These features are crucial in truly crystallographic modelling, but have not been implemented before in other programs. The program can be used in combination with standard molecular modelling programs and is also interfaced to the Inorganic Crystal Structure Database. Before describing the realization of these features on state-of-the-art hardware, we will review the expertise in molecular modelling and discuss an MS-DOS program to study inorganic crystal structures.

Computer Graphics↗