• Robert D Macelroy

      Articles written in Journal of Chemical Sciences

    • Interactive computer graphics for bio-stereochemical modelling

      Robert Rein Shlomo Nir Karen Haydock Robert D Macelroy

      More Details Abstract Fulltext PDF

      Several computer graphics programs for bio-stereochemical modelling are discussed for display and manipulation of molecules. The RPMI system which is currently running on the Univac 70 computer, is easily adaptable to any computer, with or without sophisticated graphics hardware. Hence, we emphasize the availability of an easy to handle and inexpensive means for building, manipulating, and displaying molecules. The RPMI system also includes an automated, noninteractive program for fast construction of specified molecular structures. The NASA system is running on an Evans and Sutherland display system which has sophisticated hardware and which is capable of continuously rotating the molecule with constant adjustment of perspective and intensity. Details are given for the important geometrical manipulations such as translations, rotations, and juxtapositions, and several procedures for building of molecules are described. A method is described for exploration of the fitting of peptides around DNA by means of isogeometric helices.

      Several illustrations are presented for the applications of the programs to the study of interactions of proteins with DNA.

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