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Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
Published on: July 4, 2016
EPR spin Hamiltonian parameters of encapsulated spin-labels: impact of the hydrogen bonding topology
Bogdan Frecus1, Zilvinas Rinkevicius, N Arul Murugan
1KTH Royal Institute of Technology, School of Biotechnology, Division of Theoretical Chemistry & Biology, SE-106 91 Stockholm, Sweden. bogdanf@theochem.kth.se
Abstract:
Encapsulation of spin-labels into "host" compounds, like cucurbit[n]urils or cyclodextrins, in solutions has profound effects on the EPR spin Hamiltonian parameters of the spin-labels. In this work we study the microscopic origin of the EPR spin Hamiltonian parameters of spin-labels enclosed in hydrophobic cavities. We focus on the dependence of the EPR properties of encapsulated spin-labels on the hydrogen bonding topologies that occur upon encapsulation, and quantize various contributions to these parameters according to specific hydrogen bonding patterns. The obtained results provide refined insight into the role of the hydrogen bonding induced encapsulation shifts of EPR spin Hamiltonian parameters in solvated "spin-label@host compound" complexes.
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