DNA guanine-quadruplexes represent a promising target of anticancer therapies. Our group studied the structure of these quadruplex confomers by synthesizing and modeling several guanine derivatives. We used Spartan to model and calculate structural properties and relative energies of select guanine derivatives using a variety of computational methods. These studies were designed to evaluate future targets of synthetic projects and determine which molecular modeling methods were effective for these complicated structures.
McCallum, J. E. B., Huston, G., McSweeney, J. M., Rucker, B., 2010. Synthesis of Lipophilic N9-Benzylguanine Derivatives. Synlett, 19, 2871–2874.