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Visualizing Tweezer Molecules CrystalMaker Provides Versatile Visualizations |
2 December 2004. CrystalMaker user
Prof Howard
Colquhoun (Department of Chemistry, University of Reading, UK) has produced some
stunning visualizations of innovative new "tweezer" molecules.
Prof Colquhoun writes "We are finding that the flexibility of Crystalmaker for producing illustrations is useful for generating structural diagrams, not only from X-ray data but also from modelling studies, by exporting the model to Crystalmaker in pdb format." In recent work, a synthetic "tweezer" molecule was designed as a receptor, to aid sequence analysis of aromatic polyimides. Prof Colquhoun and colleagues used energy-minimization techniques to model the complexation of the tweezer molecule with a polyimide chain sequence, through aromatic stacking and hydrogen bonding interactions. The data were exported from their modelling software in PDB format, and read directly into CrystalMaker. Visualization was performed using a ball-and-stick model to show the bonding topology, with a dotted surface overlay representing the Van der Waals surface. High-resolution pixel images were then exported, for publication. A downsized, JPEG version, is shown here. In this image, the tweezer molecule is shown in magenta; hydrogen bonds between an imide carbonyl oxygen atom and tweezer amide NH groups are shown in red and black. You can explore the structure yourself: download the original CrystalMaker binary file, which you can view in CrystalMaker, including our free demo version. Reference: Howard M. Colquhoun and Zhixue Zhu (2004) Recognition of Polyimide Sequence Information by a Molecular Tweezer. Angew. Chem. Int. Ed. 2004, 43, 5040-5045 |
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