2,209 research outputs found

    Predicting C-H/π\pi interactions with nonlocal density functional theory

    Full text link
    We examine the performance of a recently developed nonlocal density functional in predicting a model noncovalent interaction, the weak bond between an aromatic π\pi system and an aliphatic C-H group. The new functional is a significant improvement over traditional density functionals, providing results which compare favorably to high-level quantum-chemistry techniques but at considerably lower computational cost. Interaction energies in several model C-H/π\pi systems are in generally good agreement with coupled-cluster calculations, though equilibrium distances are consistently overpredicted when using the revPBE functional for exchange. The new functional correctly predicts changes in energy upon addition of halogen substituents.Comment: 5 pages, 4 figure

    Understanding Parkinson’s Through Visual Narratives: “I’m Not Mrs. Parkinson’s”

    Get PDF
    Although it is accepted that individuals with Parkinson’s disease (PD) must navigate challenges such as receiving their diagnosis, and changing daily occupations, little is known about how they navigate. The purpose of this study is to deepen the current understanding of the experience of living with PD and its implications for occupation through a narrative visual methodology (photo-elicitation). Methods: Six individuals with PD were asked to take photographs and share verbal narrative accounts to illustrate their experience of living with PD. Findings: Results highlight the interrelationship between occupation and identity, as many of the participants stories were interpreted as foregrounding the negotiation of occupation, and how such negotiation shaped their sense of identity. Overall three major themes were identified: (1) Framing the meaning of PD (accepting the disease as part of who they were); (2) Negotiating engagement in occupation (ongoing deliberation whether to continue engaging in certain aspects of life as PD progressed); and (3) Being ready to accept changes that impact personal or social identity (Readiness to accept help and to identify as someone with PD). Conclusion: Attending to insights regarding the lived experience of PD will enhance quality of care through informing an enriched client-centered, occupation-based approach

    Relaxed Ordered-Subset Algorithm for Penalized-Likelihood Image Restoration

    Full text link
    The expectation-maximization (EM) algorithm for maximum-likelihood image recovery is guaranteed to converge, but it converges slowly. Its ordered-subset version (OS-EM) is used widely in tomographic image reconstruction because of its order-of-magnitude acceleration compared with the EM algorithm, but it does not guarantee convergence. Recently the ordered-subset, separable-paraboloidal-surrogate (OS-SPS) algorithm with relaxation has been shown to converge to the optimal point while providing fast convergence. We adapt the relaxed OS-SPS algorithm to the problem of image restoration. Because data acquisition in image restoration is different from that in tomography, we employ a different strategy for choosing subsets, using pixel locations rather than projection angles. Simulation results show that the relaxed OS-SPS algorithm can provide an order-of-magnitude acceleration over the EM algorithm for image restoration. This new algorithm now provides the speed and guaranteed convergence necessary for efficient image restoration.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/85918/1/Fessler68.pd

    A Comparative Study of the ReCellÂź Device and Autologous Spit-Thickness Meshed Skin Graft in the Treatment of Acute Burn Injuries.

    Get PDF
    Early excision and autografting are standard care for deeper burns. However, donor sites are a source of significant morbidity. To address this, the ReCellÂź Autologous Cell Harvesting Device (ReCell) was designed for use at the point-of-care to prepare a noncultured, autologous skin cell suspension (ASCS) capable of epidermal regeneration using minimal donor skin. A prospective study was conducted to evaluate the clinical performance of ReCell vs meshed split-thickness skin grafts (STSG, Control) for the treatment of deep partial-thickness burns. Effectiveness measures were assessed to 1 year for both ASCS and Control treatment sites and donor sites, including the incidence of healing, scarring, and pain. At 4 weeks, 98% of the ASCS-treated sites were healed compared with 100% of the Controls. Pain and assessments of scarring at the treatment sites were reported to be similar between groups. Significant differences were observed between ReCell and Control donor sites. The mean ReCell donor area was approximately 40 times smaller than that of the Control (P < .0001), and after 1 week, significantly more ReCell donor sites were healed than Controls (P = .04). Over the first 16 weeks, patients reported significantly less pain at the ReCell donor sites compared with Controls (P ≀ .05 at each time point). Long-term patients reported higher satisfaction with ReCell donor site outcomes compared with the Controls. This study provides evidence that the treatment of deep partial-thickness burns with ASCS results in comparable healing, with significantly reduced donor site size and pain and improved appearance relative to STSG

    Tantalum sound velocity under shock compression

    Get PDF
    We used several variations of the shock compression method to measure the longitudinal sound velocity of shocked tantalum over the pressure range 37–363 GPa with a typical uncertainty of 1.0%%. These data are consistent with Ta remaining in the bcc phase along the principal Hugoniot from ambient pressure to ≈300 GPa, at which pressure melting occurs. These data also do not support the putative melting phenomena reported below 100 GPa in some static compression experiments

    Tantalum sound velocity under shock compression

    Get PDF
    We used several variations of the shock compression method to measure the longitudinal sound velocity of shocked tantalum over the pressure range 37–363 GPa with a typical uncertainty of 1.0%%. These data are consistent with Ta remaining in the bcc phase along the principal Hugoniot from ambient pressure to ≈300 GPa, at which pressure melting occurs. These data also do not support the putative melting phenomena reported below 100 GPa in some static compression experiments

    Mechanics of cell growth

    Get PDF
    a b s t r a c t Cell growth describes an essential feature of biological tissues. This growth process may be modeled by using a set of relatively simple governing equations based on the axioms of mass and momentum balance, and using a continuum framework that describes cells and tissues as mixtures of a solid matrix, a solvent and multiple solutes. In this model the mechanics of cell growth is driven by osmotic effects, regulated by the cells' active uptake of solutes and passive uptake of solvent. By accounting for the anisotropy of the cells' cytoskeletal structures or extracellular matrix, as well as external constraints, a wide variety of growing shapes may be produced as illustrated in various examples

    Modulation of NFAT-dependent gene expression by the RhoA signaling pathway in T cells

    Get PDF
    We have reported previously that p115Rho guanine nucleotide exchange factor, its upstream activator Gα13, and its effector RhoA are able to inhibit HIV-1 replication. Here, we show that RhoA is able to inhibit HIV-1 gene expression through the NFAT-binding site in the HIV long-terminal repeat. Constitutively active NFAT counteracts the inhibitory activity of RhoA, and inhibition of NFAT activation also inhibits HIV-1 gene expression. We have shown further that RhoA inhibits NFAT-dependent transcription and IL-2 production in human T cells. RhoA does not inhibit nuclear localization of NFAT but rather, inhibits its transcriptional activity. In addition, RhoA decreases the level of acetylated histone H3, but not NFAT occupancy, at the IL-2 promoter. These data suggest that activation of RhoA can modulate IL-2 gene expression by inhibiting the transcriptional activity of NFAT and chromatin structure at the IL-2 promoter during T cell activation

    Kinetic Investigation of Escherichia coli RNA Polymerase Mutants That Influence Nucleotide Discrimination and Transcription Fidelity

    Get PDF
    Recent RNA polymerase (RNAP) structures led to a proposed three-step model of nucleoside triphosphate (NTP) binding, discrimination, and incorporation. NTPs are thought to enter through the secondary channel, bind to an E site, rotate into a pre-insertion (PS) site, and ultimately align in the catalytic (A) site. We characterized the kinetics of correct and incorrect incorporation for several Escherichia coli RNAPs with substitutions in the proposed NTP entry pore (secondary channel). Substitutions of the semi-conserved residue betaAsp(675), which is >10A away from these sites, significantly reduce fidelity; however, substitutions of the totally conserved residues betaArg(678) and betaAsp(814) do not significantly alter the correct or incorrect incorporation kinetics, even though the corresponding residues in RNAPII crystal structures appear to be interacting with the NTP phosphate groups and coordinating the second magnesium ion in the active site, respectively. Structural analysis suggests that the lower fidelity of the betaAsp(675) mutants most likely results from reduction of the negative potential of a small pore between the E and PS sites and elimination of several structural interactions around the pore. We suggest a mechanism of nucleotide discrimination that is governed both by rotation of the NTP through this pore and subsequent rearrangement or closure of RNAP to align the NTP in the A site
    • 

    corecore