Drug resistance: a periplasmic ménage à trois

The paradigm tripartite efflux transporter AcrA-AcrB-TolC confers multiple drug resistance to Escherichia coli. Tikhonova et?al. (2011) now examine how the three components connect to unity and highlight the critical role of AcrA membrane proximal domain conformation for successful assembly.     

Explicitly correlated coupled cluster calculations for the benzenium ion (C6H7(+)) and its complexes with Ne and Ar

Explicitly correlated coupled cluster theory at the CCSD(T)-F12x (x = a, b) level (Adler, T. B.; Knizia, G.; Werner, H.-J. J. Chem. Phys. 2007, 127, 221106) has been employed in a study of the benzenium ion (C6H7(+)) and its complexes with a neon or an argon atom. The ground-state rotational constants of C6H7(+) are predicted to be A0 = 5445 MHz, B0 = 5313 MHz, and C0 = 2731 MHz. Anharmonic vibrational wavenumbers of this cation were obtained by combination of harmonic CCSD(T*)-F12a values with anharmonic contributions calculated by double-hybrid density functional theory at the B2PLYP-D level. For the complexes of C6H7(+) with Ne or Ar, the lowest energy minimum is of π-bonded structure. The corresponding dissociation energies D0 are estimated to be 160 and 550 cm(-1), respectively. There is no indication of H-bonds to the aromatic or aliphatic hydrogen atoms. Instead, three nonequivalent local energy minima were found for nuclear configurations where the rare-gas atom lies in the ring-plane and approximatly points to the center of one of the six CC bonds.     

XPS investigations of electrolyte/electrode interactions for various Li-ion battery materials

For future Li-ion battery applications the search for both new design concepts and materials is necessary. The electrodes of the batteries are always in contact with electrolytes, which are responsible for the transport of Li ions during the charging and discharging process. A broad range of materials is considered for both electrolytes and electrodes so that very different chemical interactions between them can occur, while good cycling behavior can only be obtained for stable solid-electrolyte interfaces. X-ray photoelectron spectroscopy (XPS) was used to study the most relevant interactions between various electrode materials in contact with different electrolyte solutions. It is shown how XPS can provide useful information on reactivities and thus preselect suitable electrode/electrolyte combinations, prior to electrochemical performance tests.     

On the equilibrium structures of the complexes H2C3H+ · Ar and c-C3H3(+) · Ar: results of explicitly correlated coupled cluster calculations

Explicitly correlated coupled cluster theory at the CCSD(T)-F12x (x = a, b) level [T. B. Adler et al., J. Chem. Phys. 127, 221106 (2007)] has been employed in a study of the potential energy surfaces for the complexes H(2)C(3)H(+) · Ar and c-C(3)H(3)(+) · Ar. For the former complex, a pronounced minimum with C(s) symmetry was found (D(e) ≈ 780 cm(-1)), well below the local "H-bound" minimum with C(2v) symmetry (D(e) ≈ 585 cm(-1)). The absorption at 3238 cm(-1) found in the recent infrared photodissociation spectra [A. M. Ricks et al., J. Chem. Phys. 132, 051101 (2010)] is, thus, interpreted as an essentially free acetylenic CH stretching vibration of the propargyl cation. A global minimum of C(s) symmetry was also obtained for c-C(3)H(3)(+) (D(e) ≈ 580 cm(-1)), but the energy difference with respect to the local C(2v) minimum is only 54 cm(-1).     

Growth of active Nd-doped YAP thin-film waveguides by laser ablation

3 (YAP) thin films as a promising material for application in a planar waveguide laser has been studied. The films have been grown on sapphire(0001) and YAP(001) substrates by laser ablation. The influence of the substrate temperature and ambient oxygen pressure on the crystalline structure, concentration of Nd incorporated into films, and consequent luminescence spectra were investigated. The waveguiding properties were observed and refractive index of the films was evaluated. Received: 8 February 1998/Accepted: 9 February 1998     

Preconditioners for nonconforming discretizations

We prove an abstract norm equivalence for a two-level method, which allows us to reduce the construction of preconditioners for nonconforming finite element discretizations to known cases of conforming elements.