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Model of Esperamicin A1 (Image 3)


A molecular model of esperamicin A1, an enediyne

A molecular model of esperamicin A1, an enediyne. Highlighted critical portions show layers where the research team performed the most intensive calculations. Enediynes are naturally-occurring molecules commonly called biological warheads for their ability to bind to and split tumor's DNA backbones. A team of undergraduate physical, biological and computational chemists at New York's Hamilton College have been studying this mechanism in the hopes of making it a more viable cancer treatment. Computations were performed on the National Center for Supercomputing Applications (NCSA) SGI Origin2000 supercomputer, purchased primarily with funds from the National Science Foundation. [Structure comes from R. A. Kumar, N. Ikemoto and D. J. Portel, J. Mol. Biol, 265 173-186 (1997).] [Image 3 of 3 related images. See Image 1.] (Year of image: 2002)

Credit: Images by Steven Feldgus; simulation completed using computational resources provided by the National Center for Supercomputing Applications (NCSA)

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