The structure of Herpesvirus Fusion Glycoprotein B-Bilayer Complex reveals the protein-membrane and lateral protein-protein interaction

Glycoprotein B (gB) is a key component of the complex herpesvirus fusion machinery. We studied membrane interaction of two gB ectodomain forms and present an electron cryotomography structure of the gB-bilayer complex. The two forms differed in presence or absence of the membrane proximal region (MPR) but showed an overall similar trimeric shape. The presence of the MPR impeded interaction with liposomes. In contrast, the MPR-lacking form interacted efficiently with liposomes. Lateral interaction resulted in coat formation on the membranes. The structure revealed that interaction of gB with membranes was mediated by the fusion loops and limited to the outer membrane leaflet. The observed intrinsic propensity of gB to cluster on membranes indicates an additional role of gB in driving the fusion process forward beyond the transient fusion pore opening and subsequently leading to fusion pore expansion

Left-right loading dependence of shock response of (111)//(112) Cu bicrystals: Deformation and spallation

We investigate with molecular dynamics the dynamic response of Cu bicrystals with a special asymmetric grain boundary (GB), (111)//(112)〈110〉, and its dependence on the loading directions. Shock loading is applied along the GB normal either from the left or right to the GB. Due to the structure asymmetry, the bicrystals demonstrate overall strong left-right loading dependence of its shock response, including compression wave features, compression and tensile plasticity, damage characteristics (e.g., spall strength), effective wave speeds and structure changes, except that spallation remains dominated by the GB damage regardless of the loading directions. The presence or absence of transient microtwinning also depends on the loading directions

Structures and transitions in bcc tungsten grain boundaries and their role in the absorption of point defects

We use atomistic simulations to investigate grain boundary (GB) phase transitions in el- emental body-centered cubic (bcc) metal tungsten. Motivated by recent modeling study of grain boundary phase transitions in [100] symmetric tilt boundaries in face-centered cu- bic (fcc) copper, we perform a systematic investigation of [100] and [110] symmetric tilt high-angle and low-angle boundaries in bcc tungsten. The structures of these boundaries have been investigated previously by atomistic simulations in several different bcc metals including tungsten using the the {\gamma}-surface method, which has limitations. In this work we use a recently developed computational tool based on the USPEX structure prediction code to perform an evolutionary grand canonical search of GB structure at 0 K. For high-angle [100] tilt boundaries the ground states generated by the evolutionary algorithm agree with the predictions of the {\gamma}-surface method. For the [110] tilt boundaries, the search predicts novel high-density low-energy grain boundary structures and multiple grain boundary phases within the entire misorientation range. Molecular dynamics simulation demonstrate that the new structures are more stable at high temperature. We observe first-order grain boundary phase transitions and investigate how the structural multiplicity affects the mechanisms of the point defect absorption. Specifically, we demonstrate a two-step nucleation process, when initially the point defects are absorbed through a formation of a metastable GB structure with higher density, followed by a transformation of this structure into a GB interstitial loop or a different GB phase.Comment: 40 pages, 19 figure

The Nature of the Gould Belt from a Fractal Analysis of its Stellar Population

The Gould Belt (GB) is a system of gas and young, bright stars distributed along a plane that is inclined with respect to the main plane of the Milky Way. Observational evidence suggests that the GB is our closest star formation complex, but its true nature and origin remain rather controversial. In this work we analyze the fractal structure of the stellar component of the GB. In order to do this, we tailor and apply an algorithm that estimates the fractal dimension in a precise and accurate way, avoiding both boundary and small data set problems. We find that early OB stars (of spectral types earlier than B4) in the GB have a fractal dimension very similar to that of the gas clouds in our Galaxy. On the contrary, stars in the GB of later spectral types show a larger fractal dimension, similar to that found for OB stars of both age groups in the local Galactic disk (LGD). This result seems to indicate that while the younger OB stars in the GB preserve the memory of the spatial structure of the cloud where they were born, older stars are distributed following a similar morphology as that found for the LGD stars. The possible causes for these differences are discussed.Comment: 20 pages including 7 figures and 1 table. ApJ (in press

Effect of the disorder in graphene grain boundaries: A wave packet dynamics study

Chemical vapor deposition (CVD) on Cu foil is one of the most promising methods to produce graphene samples despite of introducing numerous grain boundaries into the perfect graphene lattice. A rich variety of GB structures can be realized experimentally by controlling the parameters in the CVD method. Grain boundaries contain non-hexagonal carbon rings (4, 5, 7, 8 membered rings) and vacancies in various ratios and arrangements. Using wave packet dynamic (WPD) simulations and tight-binding electronic structure calculations, we have studied the effect of the structure of GBs on the transport properties. Three model GBs with increasing disorder were created in the computer: a periodic 5-7 GB, a "serpentine" GB, and a disordered GB containing 4, 8 membered rings and vacancies. It was found that for small energies (E = EF ± 1 eV) the transmission decreases with increasing disorder. Four membered rings and vacancies are identified as the principal scattering centers. Revealing the connection between the properties of GBs and the CVD growth method may open new opportunities in the graphene based nanoelectronics. © 2013 Elsevier B.V. All rights reserved