MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations.

The MDANSE software-Molecular Dynamics Analysis of Neutron Scattering Experiments-is presented. It is an interactive application for postprocessing molecular dynamics (MD) simulations. Given the widespread use of MD simulations in material and biomolecular sciences to get a better insight for experimental techniques such as thermal neutron scattering (TNS), the development of MDANSE has focused on providing a user-friendly, interactive, graphical user interface for analyzing many trajectories in the same session and running several analyses simultaneously independently of the interface. This first version of MDANSE already proposes a broad range of analyses, and the application has been designed to facilitate the introduction of new analyses in the framework. All this makes MDANSE a valuable tool for extracting useful information from trajectories resulting from a wide range of MD codes.

3D correlative morphological and elemental characterization of materials at the deep submicrometre scale.

This paper shows how X-ray computed nanotomography (CNT) can be correlated with focused ion beam time-of-flight secondary ion mass spectrometry (FIB-TOF-SIMS) tomography on the same sample to investigate both the morphological and elemental structure. This methodology is applicable to relatively large specimens with dimensions of several tens of microns whilst maintaining a high spatial resolution of the order of 100 nm. However, combining X-ray CNT and FIB-TOF-SIMS tomography requires innovative sample preparation protocols to allow both experiments to be conducted on exactly the same sample without chemically or structurally modifying the sample between measurements. Moreover, dedicated algorithms have been developed for effective data fusion that is biased with nine degrees of freedom. This methodology has been tested using a porous and heterogeneous solid oxide fuel cell (SOFC) that has features varying in size by three orders of magnitude - from hundreds of nanometre large pores and grains to tens of micron wide functional layers.

Cryo-electron microscopy reconstructions of triatoma virus particles: a clue to unravel genome delivery and capsid disassembly.

Triatoma virus (TrV) is a member of the insect virus family Dicistroviridae and consists of a small, non-enveloped capsid that encloses its positive-sense ssRNA genome. Using cryo-transmission electron microscopy and three-dimensional reconstruction techniques combined with fitting of the available crystallographic models, this study analysed the capsids corresponding to mature and several RNA-empty TrV particles. After genome release, the resulting reconstruction of the empty capsids displayed no prominent conformational changes with respect to the full virion capsid. The results showed that RNA delivery led to empty capsids with an apparent overall intact protein shell and suggested that, in a subsequent step, empty capsids disassemble into small symmetrical particles. Contrary to what is observed upon genome release in mammalian picornaviruses, the empty TrV capsid maintained a protein shell thickness and size identical to that in full virions.

[Premenstrual mastodynia: objective signs (author's transl)]. / Les mastodynies pré-menstruelles. Signes objectifs.

Mammary congestion is mainly a painful syndrome, principally related to diffuse edema of the gland, the radiological signs of which are described in this report. Excellent validity can be obtained by a trained observer of these signs. In contrast, however, thermographic signs are of less value, probably due to the presence of a more or less abundant superficial edema. This interferes with thermal propagation towards the skin covering, and could be the cause of the superficial hypothermia which is recorded in one third of patients with definite clinical congestion. Hormonal disturbances are observed frequently enough in this syndrome for them to be considered responsible for a large proportion of the congestive and edemaotus phenomena. Observation of these signs enables a choice of therapy to be made, but this is not discussed in this report.