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Accurate Structure and Dynamics of the Metal-Site of Paramagnetic Metalloproteins from NMR Parameters Using Natural Bond Orbitals

Hansen, DF; Westler, WM; Kunze, MBA; Markley, JL; Weinhold, F; Led, JJ; (2012) Accurate Structure and Dynamics of the Metal-Site of Paramagnetic Metalloproteins from NMR Parameters Using Natural Bond Orbitals. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY , 134 (10) pp. 4670-4682. 10.1021/ja209348p. Gold open access

Type: Article
Title: Accurate Structure and Dynamics of the Metal-Site of Paramagnetic Metalloproteins from NMR Parameters Using Natural Bond Orbitals
Open access status: An open access publication
DOI: 10.1021/ja209348p
Keywords: Science & Technology, Physical Sciences, Chemistry, Multidisciplinary, Chemistry, BLUE COPPER PROTEINS, CLOSTRIDIUM-PASTEURIANUM RUBREDOXIN, DENSITY-FUNCTIONAL CALCULATIONS, PROTON RELAXATION TIMES, LONG-RANGE STRUCTURE, SET MODEL CHEMISTRY, GAUSSIAN-BASIS SETS, LIGAND K-EDGE, CHEMICAL-SHIFTS, ELECTRONIC-STRUCTURE
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Life Sciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Life Sciences > Div of Biosciences
UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Life Sciences > Div of Biosciences > Structural and Molecular Biology
URI: http://discovery.ucl.ac.uk/id/eprint/1342864
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