Highlights of our Work
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Through crystallography researchers have solved the structures of many molecules, chemists those of small organic and inorganic molecules produced via chemical synthesis and biologists those of large macromolecules as they arise in living cells. But the borderline between small and large is not well defined and indeed chemical synthesis produces today supramolecules, namely, coordination cages, abiological foldamers, metal-organic frameworks and covalent-organic frameworks, that are of similar size and disorder as biological macromolecules, yet, elicit extremely intricate electronic properties resembling the small-molecules. To image the supramolecules chemists and biologists have now joined forces as reported recently . Key to their strategy are methods developed earlier by computational structural biologists, xMDFF (see August 2014 highlight xMDFF Enhances X-Ray Structures) and PHENIX , and by biomolecular modelers, NAMD (see Jan 2015 highlight NAMD 2.10 Advances Simulations Large and Small ) and ffTK (see Sep 2013 highlight May the Force be With You ), that were imported to chemistry. The team focussed on the structural description of the molecule cyanostar, an anion-sensing organic macrocycle. Two cyanostar molecules forming a pair were resolved atom-by-atom in two distinct stereoisomeric forms, at an extremely high resolution of 0.84 Å, with flexible solvent molecules sitting in their macrocyclic and intermolecular void spaces. More on our MDFF website.