Broken-Symmetry DFT Computations for the Reaction Pathway of IspH, an Iron–Sulfur Enzyme in Pathogenic Bacteria

por Blachly, Patrick G., Sandala, Gregory M., Giammona, Debra Ann, Bashford, Donald, McCammon, J. Andrew, Noodleman, Louis
Publicado 2015

Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition

por Blachly, Patrick G., Sandala, Gregory M., Giammona, Debra Ann, Liu, Tiqing, Bashford, Donald, McCammon, J. Andrew, Noodleman, Louis
Publicado 2014

Identification and Characterization of an Allosteric Inhibitory Site on Dihydropteroate Synthase

por Hammoudeh, Dalia I., Daté, Mihir, Yun, Mi-Kyung, Zhang, Weixing, Boyd, Vincent A., Viacava Follis, Ariele, Griffith, Elizabeth, Lee, Richard E., Bashford, Donald, White, Stephen W.
Publicado 2014