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

Autor: Blachly PG; Department of Chemistry and Biochemistry, University of California San Diego , 9500 Gilman Drive, Mail Code 0365, La Jolla, California 92093-0365, United States., Sandala GM; Department of Chemistry and Biochemistry, Mount Allison University , 63C York Street, Sackville, New Brunswick E4L 1G8, Canada., Giammona DA; Department of Structural Biology, St. Jude Children's Research Hospital , 262 Danny Thomas Place, Memphis, Tennessee 38105, United States., Liu T; Skaggs School of Pharmacy and Pharmaceutical Sciences, Howard Hughes Medical Institute, and Department of Pharmacology, University of California San Diego , La Jolla, California 92093-0365, United States., Bashford D; Department of Structural Biology, St. Jude Children's Research Hospital , 262 Danny Thomas Place, Memphis, Tennessee 38105, United States., McCammon JA; Department of Chemistry and Biochemistry, University of California San Diego , 9500 Gilman Drive, Mail Code 0365, La Jolla, California 92093-0365, United States ; Skaggs School of Pharmacy and Pharmaceutical Sciences, Howard Hughes Medical Institute, and Department of Pharmacology, University of California San Diego , La Jolla, California 92093-0365, United States ; Skaggs School of Pharmacy and Pharmaceutical Sciences, Howard Hughes Medical Institute, and Department of Pharmacology, University of California San Diego , La Jolla, California 92093-0365, United States., Noodleman L; Department of Integrative Structural and Computational Biology, The Scripps Research Institute , TPC15, 10550 North Torrey Pines Road, La Jolla, California 92037, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2014 Sep 09; Vol. 10 (9), pp. 3871-3884. Date of Electronic Publication: 2014 Aug 13.

Density functional theory analysis of structure, energetics, and spectroscopy for the Mn-Fe active site of Chlamydia trachomatis ribonucleotide reductase in four oxidation states.

Autor: Han WG; Department of Molecular Biology, TPC15, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, USA., Giammona DA, Bashford D, Noodleman L

Publikováno v: Inorganic chemistry [Inorg Chem] 2010 Aug 16; Vol. 49 (16), pp. 7266-81.