結晶および分子モデルのコンピューターマニピュレーション

概要

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Model building of crystals and molecules, both small and large, is necessary for a better understanding of the structures in connexion with their physical and chemical properties or biological functions. Interactive three-dimensional computer graphics provides a valuable tool for the accurate and rapid construction, manipulation, measurement and display of the models. Programme systems, TSD : MODL for large molecular complexes and TSD : XTAL for crystal structures, have been developed for a mini-computer graphic satellite system [NOVA 3, 32 Kw, disk cartridge 1.2 Mw, Tektronix 4010-1, and TI ASR 733] . An effective new algorism was applied successfully for local conformational change and for approach between two molecules with various orientations in attempts to examine intermolecular interactions. Basic plans and techniques for programming are described and examples of some applications are given.
日本結晶学会の論文