Physical chemistry chemical physics : PCCP, 7(2), 240-249 (2005-01-21)
An extensive level of theory study is performed on diatomic chalcogen defects in alkali halide lattices by density functional theory methods. A variety of exchange correlation functionals and basis sets are used for the calculation of electron paramagnetic resonance (EPR)
Ion current through single outer membrane protein F (OmpF) trimers was recorded and compared to molecular dynamics simulation. Unidirectional insertion was revealed from the asymmetry in channel conductance. Single trimer conductance showed particularly high values at low symmetrical salt solution.
Drug-induced long QT syndrome has been principally ascribed to block of the cardiac hERG K(+) channel. Methanesulfonanilides, such as MK-499, E-4031 and dofetilide, are potent hERG antagonists that likely bind along the S6 helix within the inner vestibule of the
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