9 research outputs found
A mixed ultrasoft/normconserved pseudopotential scheme
A variant of the Vanderbilt ultrasoft pseudopotential scheme, where the
normconservation is released for only one or a few angular channels, is
presented. Within this scheme some difficulties of the truly ultrasoft
pseudopotentials are overcome without sacrificing the pseudopotential softness.
i) Ghost states are easily avoided without including semicore shells. ii) The
ultrasoft pseudo-charge-augmentation functions can be made more soft. iii) The
number of nonlocal operators is reduced. The scheme will be most useful for
transition metals, and the feasibility and accuracy of the scheme is
demonstrated for the 4d transition metal rhodium.Comment: 4 pages, 2 figure
Structure and dynamics of Rh surfaces
Lattice relaxations, surface phonon spectra, surface energies, and work
functions are calculated for Rh(100) and Rh(110) surfaces using
density-functional theory and the full-potential linearized augmented plane
wave method. Both, the local-density approximation and the generalized gradient
approximation to the exchange-correlation functional are considered. The force
constants are obtained from the directly calculated atomic forces, and the
temperature dependence of the surface relaxation is evaluated by minimizing the
free energy of the system. The anharmonicity of the atomic vibrations is taken
into account within the quasiharmonic approximation. The importance of
contributions from different phonons to the surface relaxation is analyzed.Comment: 9 pages, 7 figures, scheduled to appear in Phys. Rev. B, Feb. 15
(1998). Other related publications can be found at
http://www.rz-berlin.mpg.de/th/paper.htm
Translocation of ÎČ-galactosidase mediated by the cell-penetrating peptide pep-1 into lipid vesicles and human HeLa cells is driven by membrane electrostatic potential
The cell-penetrating peptide (CPP) pep-1 is capable of introducing large proteins into different cell lines, maintaining their biological activity. Two possible mechanisms have been proposed to explain the entrance of other CPPs in cells, endosomal-dependent and independent types. In this work, we evaluated the molecular mechanisms of pep-1-mediated cellular uptake of beta-galactosidase (beta-Gal) from Escherichia coli in large unilamellar vesicles (LUV) and HeLa cells. Fluorescence spectroscopy was used to evaluate the translocation process in model systems (LUV). Immunofluorescence microscopy was used to study the translocation in HeLa cells. Enzymatic activity detection enabled us to monitor the internalization of beta-Gal into LUV and the functionality of the protein in the interior of HeLa cells. beta-Gal translocated into LUV in a transmembrane potential-dependent manner. Likewise, the extent of beta-Gal incorporation was extensively decreased in depolarized cells. Furthermore, beta-Gal uptake efficiency and kinetics were temperature-independent, and beta-Gal did not colocalize with endosomes, lysosomes, or caveosomes. Therefore, beta-Gal translocation was not associated with the endosomal pathway. Although an excess of pep-1 was mandatory for beta-Gal translocation in vivo, transmembrane pores were not formed as concluded from the trypan blue exclusion method. These results altogether indicated that protein uptake both in vitro with LUV and in vivo with HeLa cells was mainly, if not solely, dependent on negative transmembrane potential across the bilayer, which suggests a physical mechanism governed by electrostatic interactions between pep-1 (positively charged) and membranes (negatively charged)