Transition from single-file to two-dimensional diffusion of interacting particles in a quasi-one-dimensional channel

Diffusive properties of a monodisperse system of interacting particles confined to a \textit{quasi}-one-dimensional (Q1D) channel are studied using molecular dynamics (MD) simulations. We calculate numerically the mean-squared displacement (MSD) and investigate the influence of the width of the channel (or the strength of the confinement potential) on diffusion in finite-size channels of different shapes (i.e., straight and circular). The transition from single-file diffusion (SFD) to the two-dimensional diffusion regime is investigated. This transition (regarding the calculation of the scaling exponent ($\alpha$) of the MSD $$ $\propto t^{\alpha}$) as a function of the width of the channel, is shown to change depending on the channel's confinement profile. In particular the transition can be either smooth (i.e., for a parabolic confinement potential) or rather sharp/stepwise (i.e., for a hard-wall potential), as distinct from infinite channels where this transition is abrupt. This result can be explained by qualitatively different distributions of the particle density for the different confinement potentials.Comment: 13 pages, 11 figure

Hysteresis and re-entrant melting of a self-organized system of classical particles confined in a parabolic trap

A self-organized system composed of classical particles confined in a two-dimensional parabolic trap and interacting through a potential with a short-range attractive part and long-range repulsive part is studied as function of temperature. The influence of the competition between the short-range attractive part of the inter-particle potential and its long-range repulsive part on the melting temperature is studied. Different behaviors of the melting temperature are found depending on the screening length ($\kappa$) and the strength ($B$) of the attractive part of the inter-particle potential. A re-entrant behavior and a thermal induced phase transition is observed in a small region of ($\kappa,B$)-space. A structural hysteresis effect is observed as a function of temperature and physically understood as due to the presence of a potential barrier between different configurations of the system.Comment: 8 pages, 6 figure

Using self-driven microswimmers for particle separation

Microscopic self-propelled swimmers capable of autonomous navigation through complex environments provide appealing opportunities for localization, pick-up and delivery of micro-and nanoscopic objects. Inspired by motile cells and bacteria, man-made microswimmers have been fabricated, and their motion in patterned surroundings has been experimentally studied. We propose to use self-driven artificial microswimmers for separation of binary mixtures of colloids. We revealed different regimes of separation including one with a velocity inversion. Our finding could be of use for various biological and medical applications.Comment: 6 pages, 5 figure

Low-temperature structural model of hcp solid C70_{70}

We report intermolecular potential-energy calculations for solid C_${70}$ and determine the optimum static orientations of the molecules at low temperature; we find them to be consistent with the monoclinic structural model proposed by us in an earlier report [Solid State Commun. {\bf 105), 247 (1998)]. This model indicates that the C_5 axis of the molecule is tilted by an angle $\approx$18^o from the monoclinic b axis in contrast with the molecular orientation proposed by Verheijen {\it et al.} [J. Chem. Phys. {\bf 166}, 287 (1992)] where the C_5 axis is parallel to the monoclinic b axis. In this calculation we have incorporated the effective bond charge Coulomb potential together with the Lennard-Jones potential between the molecule at the origin of the monoclinic unit cell and its six nearest neighbours, three above and three below. The minimum energy configuration for the molecular orientations turns out to be at $\theta$=18^o, $\phi$=8^o, and $\psi$=5^o, where $\theta$, $\phi$, and $\psi$ define the molecular orientations.Comment: ReVTeX (4 pages) + 2 PostScript figure

Multi-ion conduction bands in a simple model of calcium ion channels

We report self-consistent Brownian dynamics simulations of a simple electrostatic model of the selectivity filters (SF) of calcium ion channels. They reveal regular structure in the conductance and selectivity as functions of the fixed negative charge Qf at the SF. This structure consists of distinct regions of high conductance (conduction bands) M0, M1, M2 separated by regions of zero-conductance (stop-bands). Two of these conduction bands, M1 and M2, demonstrate high calcium selectivity and prominent anomalous mole fraction effects and can be identified with the L-type and RyR calcium channels.Comment: 14 pages, 9 figures, 38 reference

Environmental Particle Emissions due to Automated Drilling of Polypropylene Composites and Nanocomposites Reinforced with Talc, Montmorillonite and Wollastonite

In this study, the effect on nanoparticle emissions due to drilling on Polypropylene (PP) reinforced with 20% talc, 5% montmorillonite (MMT) and 5% Wollastonite (WO) is investigated. The study is the first to explore the nanoparticle release from WO and talc reinforced composites and compares the results to previously researched MMT. With 5% WO, equivalent tensile properties with a 10 % weight reduction were obtained relative to the reference 20% talc sample. The materials were fabricated through injection moulding. The nanorelease studies were undertaken using the controlled drilling methodology for nanoparticle exposure assessment developed within the European Commission funded SIRENA Life 11 ENV/ES/506 project. Measurements were taken using CPC and DMS50 equipment for real-time characterization and measurements. The particle number concentration (of particles <1000nm) and particle size distribution (4.87nm - 562.34nm) of the particles emitted during drilling were evaluated to investigate the effect of the silicate fillers on the particles released. The nano-filled samples exhibited a 33% decrease (MMT sample) or a 30% increase (WO sample) on the average particle number concentration released in comparison to the neat polypropylene sample. The size distribution data displayed a substantial percentage of the particles released from the PP, PP/WO and PP/MMT samples to be between 5-20nm, whereas the PP/talc sample emitted larger particle diameters.The work is funded by and part of the European Commission Life project named Simulation of the release of nanomaterials from consumer products for environmental exposure assessment (SIRENA, Pr. No. LIFE 11 ENV/ES/596). The access and use of the facilities at the Flemish Institute for Technological Research (VITO) was funded by QualityNano Project through Transnational Access (TA Application VITO-TAF-382 and VITO-TAF-500) under the European Commission, Grant Agreement No: INFRA-2010-262163. Kristof is also thankful for partial funding by the School of Engineering at Robert Gordon University for his studentship

Association between weight or Body Mass Index and hand osteoarthritis: a systematic review

Objective: To investigate the association between weight or Body Mass Index (BMI) and the development of hand osteoarthritis (OA). Methods: Systematic review of observational studies. Medical databases were searched up to April 2008. Articles which presented data on the association between weight and hand OA were selected. The qualities of these studies were then assessed by two independent reviewers using a 19 criteria scoring syst

The metabolic landscape in chronic rotator cuff tear reveals tissue-region-specific signatures

Background Degeneration of shoulder muscle tissues often result in tearing, causing pain, disability and loss of independence. Differential muscle involvement patterns have been reported in tears of shoulder muscles, yet the molecules involved in this pathology are poorly understood. The spatial distribution of biomolecules across the affected tissue can be accurately obtained with matrix-assisted laser desorption/ionization mass spectrometry imaging (MALDI-MSI). The goal of this pilot study was to decipher the metabolic landscape across shoulder muscle tissues and to identify signatures of degenerated muscles in chronic conditions. Methods Paired biopsies of two rotator cuff muscles, torn infraspinatus and intact teres minor, together with an intact shoulder muscle, the deltoid, were collected during an open tendon transfer surgery. Five patients, average age 65.2 +/- 3.8 years, were selected for spatial metabolic profiling using high-spatial resolution (MALDI-TOF) and high-mass resolution (MALDI-FTICR) MSI in negative or positive ion mode. Metabolic signatures were identified using data-driven analysis. Verifications of spatial localization for selected metabolic signatures were carried out using antibody immunohistology. Results Data-driven analysis revealed major metabolic differences between intact and degenerated regions across all muscles. The area of degenerated regions, encompassed of fat, inflammation and fibrosis, significantly increased in both rotator cuff muscles, teres minor (27.9%) and infraspinatus (22.8%), compared with the deltoid (8.7%). The intact regions were characterized by 49 features, among which lipids were recognized. Several of the identified lipids were specifically enriched in certain myofiber types. Degenerated regions were specifically marked by the presence of 37 features. Heme was the most abundant metabolite in degenerated regions, whereas Heme oxygenase-1 (HO-1), which catabolizes heme, was found in intact regions. Higher HO-1 levels correlated with lower heme accumulation. Conclusions Degenerated regions are distinguished from intact regions by their metabolome profile. A muscle-specific metabolome profile was not identified. The area of tissue degeneration significantly differs between the three examined muscles. Higher HO-1 levels in intact regions concurred with lower heme levels in degenerated regions. Moreover, HO-1 levels discriminated between dysfunctional and functional rotator cuff muscles. Additionally, the enrichment of specific lipids in certain myofiber types suggests that lipid metabolism differs between myofiber types. The signature metabolites can open options to develop personalized treatments for chronic shoulder muscles degeneration.Functional Genomics of Muscle, Nerve and Brain Disorder

Why I tense up when you watch me: inferior parietal cortex mediates an audience’s influence on motor performance

The presence of an evaluative audience can alter skilled motor performance through changes in force output. To investigate how this is mediated within the brain, we emulated real-time social monitoring of participants’ performance of a fine grip task during functional magnetic resonance neuroimaging. We observed an increase in force output during social evaluation that was accompanied by focal reductions in activity within bilateral inferior parietal cortex. Moreover, deactivation of the left inferior parietal cortex predicted both inter- and intra-individual differences in socially-induced change in grip force. Social evaluation also enhanced activation within the posterior superior temporal sulcus, which conveys visual information about others’ actions to the inferior parietal cortex. Interestingly, functional connectivity between these two regions was attenuated by social evaluation. Our data suggest that social evaluation can vary force output through the altered engagement of inferior parietal cortex; a region implicated in sensorimotor integration necessary for object manipulation, and a component of the action-observation network which integrates and facilitates performance of observed actions. Social-evaluative situations may induce high-level representational incoherence between one’s own intentioned action and the perceived intention of others which, by uncoupling the dynamics of sensorimotor facilitation, could ultimately perturbe motor output

Isoforms of U1-70k control subunit dynamics in the human spliceosomal U1 snRNP

Most human protein-encoding genes contain multiple exons that are spliced together, frequently in alternative arrangements, by the spliceosome. It is established that U1 snRNP is an essential component of the spliceosome, in human consisting of RNA and ten proteins, several of which are post- translationally modified and exist as multiple isoforms. Unresolved and challenging to investigate are the effects of these post translational modifications on the dynamics, interactions and stability of the particle. Using mass spectrometry we investigate the composition and dynamics of the native human U1 snRNP and compare native and recombinant complexes to isolate the effects of various subunits and isoforms on the overall stability. Our data reveal differential incorporation of four protein isoforms and dynamic interactions of subunits U1-A, U1-C and Sm-B/B’. Results also show that unstructured post- ranslationally modified C-terminal tails are responsible for the dynamics of Sm-B/B’ and U1-C and that their interactions with the Sm core are controlled by binding to different U1-70k isoforms and their phosphorylation status in vivo. These results therefore provide the important functional link between proteomics and structure as well as insight into the dynamic quaternary structure of the native U1 snRNP important for its function.This work was funded by: BBSRC (OVM), BBSRC and EPSRC (HH and NM), EU Prospects (HH), European Science Foundation (NM), the Royal Society (CVR), and fellowship from JSPS and HFSP (YM and DAPK respectively)