Theoretical Study of Trapping Sites for Muon in the Heme Group of Cytochrome c and Associated Shifts in Muon Spin Relaxation Frequencies |
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| Authors: | Cammarere D. Scheicher R. H. Briere T. M. Sahoo N. Das T. P. Pratt F. L. Nagamine K. |
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| Affiliation: | (1) Department of Physics, State University of New York at Albany, Albany, NY 12222, USA;(2) Tamarac High School, Brittenkill, New York, USA;(3) Meson Science Laboratory, High Energy Accelerator Research Organization, Oho 1-1, Tsukuba, Ibaraki 305-0801, Japan;(4) Department of Radiation Oncology, Albany Medical College, Albany, NY 12208, USA;(5) RIKEN-RAL, Didcot, UK;(6) Clarendon Laboratory, Oxford, UK;(7) Muon Science Laboratory, RIKEN (The Institute of Physical and Chemical Research), Wako, Saitama 351-0198, Japan |
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| Abstract: | Muon Spin Relaxation (μSR) experiments are currently being conducted on the important electron transfer molecule cytochrome c (cyt c) with the goal to find out about microscopic details of the path the moving electron is taking. Simultaneously we are using the Unrestricted Hartree–Fock Cluster Procedure to determine the trapping sites for muon (μ+) and muonium (Mu) in the heme unit of cyt c and the associated hyperfine interactions. For the trapping sites with the highest binding energies for μ+, namely the nitrogen and the carbon of the pyrrole rings, we have used the available magnetic susceptibility data together with our calculated hyperfine fields to predict the Knight-shifts. At room-temperature we found 88.4 ppm and 79.0 ppm for the most attractive N- and adjacent C-site, respectively. At 150 K, these shifts increase to 172.7 ppm for the N-site and 153.7 ppm for the C-site. This revised version was published online in September 2006 with corrections to the Cover Date. |
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| Keywords: | Hartree– Fock calculations hyperfine properties muon and muonium trapping electron transport biological systems |
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