Setting benchmarks for modelling gas–surface interactions using coherent control of rotational orientation states

A fundamental and predictive understanding of molecule-surface interactions is challenging to obtain. Here the authors report an experimental technique allowing direct measurement of the scattering matrix, which reports on the coherent evolution of quantum states of a molecule scattering from a surface

OntoCAT -- simple ontology search and integration in Java, R and REST/JavaScript

<p>Abstract</p> <p>Background</p> <p>Ontologies have become an essential asset in the bioinformatics toolbox and a number of ontology access resources are now available, for example, the EBI Ontology Lookup Service (OLS) and the NCBO BioPortal. However, these resources differ substantially in mode, ease of access, and ontology content. This makes it relatively difficult to access each ontology source separately, map their contents to research data, and much of this effort is being replicated across different research groups.</p> <p>Results</p> <p>OntoCAT provides a seamless programming interface to query heterogeneous ontology resources including OLS and BioPortal, as well as user-specified local OWL and OBO files. Each resource is wrapped behind easy to learn Java, Bioconductor/R and REST web service commands enabling reuse and integration of ontology software efforts despite variation in technologies. It is also available as a stand-alone MOLGENIS database and a Google App Engine application.</p> <p>Conclusions</p> <p>OntoCAT provides a robust, configurable solution for accessing ontology terms specified locally and from remote services, is available as a stand-alone tool and has been tested thoroughly in the ArrayExpress, MOLGENIS, EFO and Gen2Phen phenotype use cases.</p> <p>Availability</p> <p><url>http://www.ontocat.org</url></p

Long-Term Effect of Participation in an Early Exercise and Education Program on Clinical Outcomes and Cost Implications, in Patients with TIA and Minor, Non-Disabling Stroke

Participation in exercise and education programs following transient ischemic attack (TIA) or minor stroke may decrease cardiovascular disease risk. The purpose of this study was to assess the long-term effect (3.5 years) of an exercise and education program administered soon after TIA or minor stroke diagnosis on clinical outcome measures (stroke classification and number, patient deaths, hospital/emergency department admission) and cost implications obtained from standard hospital records. Hospital records were screened for 60 adults (male, n = 31; 71 ± 10 years), diagnosed with TIA or non-disabling stroke, who had previously been randomised and completed either an 8-week exercise and education program, or usual care control. Follow-up clinical outcomes and cost implications were obtained 3.5 ± 0.3 years post-exercise. Participants randomised to the exercise and education program had significantly fewer recurrent stroke/TIAs (n = 3 vs. n = 13, Cohen’s d = 0.79) than the control group (P ≤ 0.003). Similar finding were reported for patient deaths (n = 0 vs. n = 4, d = 0.53), and hospital admissions (n = 48 vs. n = 102, d = 0.54), although these findings were only approaching statistical significance. The relative risk (mean; 95%CI) of death, stroke/TIAs and hospital admissions were 0.11 (0.01 to 1.98), 0.23 (0.07 to 0.72) and 0.79 (0.57 to 1.09), respectively. Hospital admission costs were significantly lower for the exercise group ($9041 ± 15,080 NZD [~$6000 ± 10,000 USD]) than the control group ($21,750 ± 22,973 NZD [~$14,000 ± 15,000 USD]) during the follow-up period (P &lt; 0.05, d = 0.69). The present study demonstrates the long-term patient benefit and economic importance of providing secondary prevention, exercise and education programs for patients with TIA and minor stroke. URL: http://www.anzctr.org.au/; Trial Registration Number: ACTRN12611000630910

Scenario-based requirements elicitation for user-centric explainable AI

Explainable Artificial Intelligence (XAI) develops technical explanation methods and enable interpretability for human stakeholders on why Artificial Intelligence (AI) and machine learning (ML) models provide certain predictions. However, the trust of those stakeholders into AI models and explanations is still an issue, especially domain experts, who are knowledgeable about their domain but not AI inner workings. Social and user-centric XAI research states it is essential to understand the stakeholder’s requirements to provide explanations tailored to their needs, and enhance their trust in working with AI models. Scenario-based design and requirements elicitation can help bridge the gap between social and operational aspects of a stakeholder early before the adoption of information systems and identify its real problem and practices generating user requirements. Nevertheless, it is still rarely explored the adoption of scenarios in XAI, especially in the domain of fraud detection to supporting experts who are about to work with AI models. We demonstrate the usage of scenario-based requirements elicitation for XAI in a fraud detection context, and develop scenarios derived with experts in banking fraud. We discuss how those scenarios can be adopted to identify user or expert requirements for appropriate explanations in his daily operations and to make decisions on reviewing fraudulent cases in banking. The generalizability of the scenarios for further adoption is validated through a systematic literature review in domains of XAI and visual analytics for fraud detection

The MHV68 M2 Protein Drives IL-10 Dependent B Cell Proliferation and Differentiation

Murine gammaherpesvirus 68 (MHV68) establishes long-term latency in memory B cells similar to the human gammaherpesvirus Epstein Barr Virus (EBV). EBV encodes an interleukin-10 (IL-10) homolog and modulates cellular IL-10 expression; however, the role of IL-10 in the establishment and/or maintenance of chronic EBV infection remains unclear. Notably, MHV68 does not encode an IL-10 homolog, but virus infection has been shown to result in elevated serum IL-10 levels in wild-type mice, and IL-10 deficiency results in decreased establishment of virus latency. Here we show that a unique MHV68 latency-associated gene product, the M2 protein, is required for the elevated serum IL-10 levels observed at 2 weeks post-infection. Furthermore, M2 protein expression in primary murine B cells drives high level IL-10 expression along with increased secretion of IL-2, IL-6, and MIP-1α. M2 expression was also shown to significantly augment LPS driven survival and proliferation of primary murine B cells. The latter was dependent on IL-10 expression as demonstrated by the failure of IL10−/− B cells to proliferate in response to M2 protein expression and rescue of M2-associated proliferation by addition of recombinant murine IL-10. M2 protein expression in primary B cells also led to upregulated surface expression of the high affinity IL-2 receptor (CD25) and the activation marker GL7, along with down-regulated surface expression of B220, MHC II, and sIgD. The cells retained CD19 and sIgG expression, suggesting differentiation to a pre-plasma memory B cell phenotype. These observations are consistent with previous analyses of M2-null MHV68 mutants that have suggested a role for the M2 protein in expansion and differentiation of MHV68 latently infected B cells—perhaps facilitating the establishment of virus latency in memory B cells. Thus, while the M2 protein is unique to MHV68, analysis of M2 function has revealed an important role for IL-10 in MHV68 pathogenesis—identifying a strategy that appears to be conserved between at least EBV and MHV68

A general method for controlling and resolving rotational orientation of molecules in molecule-surface collisions

Theoretical Chemistr

Electrochemically synthesized polymers in molecular imprinting for chemical sensing

This critical review describes a class of polymers prepared by electrochemical polymerization that employs the concept of molecular imprinting for chemical sensing. The principal focus is on both conducting and nonconducting polymers prepared by electropolymerization of electroactive functional monomers, such as pristine and derivatized pyrrole, aminophenylboronic acid, thiophene, porphyrin, aniline, phenylenediamine, phenol, and thiophenol. A critical evaluation of the literature on electrosynthesized molecularly imprinted polymers (MIPs) applied as recognition elements of chemical sensors is presented. The aim of this review is to highlight recent achievements in analytical applications of these MIPs, including present strategies of determination of different analytes as well as identification and solutions for problems encountered

HIV-1 subtype C transmitted founders modulate dendritic cell inflammatory responses

Background Heterosexual transmission remains the main route of HIV-1 transmission and female genital tract (FGT) inflammation increases the risk of infection. However, the mechanism(s) by which inflammation facilitates infection is not fully understood. In rhesus macaques challenged with simian immunodeficiency virus, dendritic cell (DC) mediated recruitment of CD4+ T cells to the FGT was critical for infection. The aim of this study was to delineate the mechanisms underlying DC-mediated HIV infection by comparing chemokine and pro-inflammatory cytokine production in response to transmitted founder (TF) and chronic infection (CI) Envelope (Env) pseudotyped viruses (PSV). Results Monocyte-derived DCs (MDDCs) were stimulated with PSV and recombinant gp140 representing matched TF and CI pairs of four individuals and cytokine secretion measured by multiplex immuno-assay. We found that 4/9 Env induced robust MDDC inflammatory responses and of those, three were cloned from TFs. Overall, TF Env induced MDDCs from healthy donors to secrete higher concentrations of inflammatory cytokines and chemokines than those from CI, suggesting TF Env were better inducers of inflammation. Assessing the signalling pathway associated with inflammatory cytokines, we found that PSV of matched TF and CI variants and a gp140 clone activated ERK and JNK to similar levels. Recombinant soluble DC-SIGN inhibited cytokine release and activation of ERK by PSV, suggesting that Env-DC-SIGN binding was partly involved in MDDC stimulation. Therefore, Env clones might differentially stimulate MDDC immune responses via alternative, yet unidentified signalling pathways. Conclusion Overall, this could suggest that the genetics of the virus itself influences inflammatory responses during HIV infection. In the absence of pre-existing infections, induction of greater inflammatory response by TFs might favour virus survival within the healthy FGT by driving an influx of target cells to sites of infection while suppressing immune responses via IL-10

Search for scalar diphoton resonances in the mass range 65-600 GeV with the ATLAS detector in pp collision data at √s = 8 TeV

A search for scalar particles decaying via narrow resonances into two photons in the mass range 65–600 GeV is performed using 20.3  fb−¹ of √s=8  TeV pp collision data collected with the ATLAS detector at the Large Hadron Collider. The recently discovered Higgs boson is treated as a background. No significant evidence for an additional signal is observed. The results are presented as limits at the 95% confidence level on the production cross section of a scalar boson times branching ratio into two photons, in a fiducial volume where the reconstruction efficiency is approximately independent of the event topology. The upper limits set extend over a considerably wider mass range than previous searches

Molecular mechanisms of cell death: recommendations of the Nomenclature Committee on Cell Death 2018.

Over the past decade, the Nomenclature Committee on Cell Death (NCCD) has formulated guidelines for the definition and interpretation of cell death from morphological, biochemical, and functional perspectives. Since the field continues to expand and novel mechanisms that orchestrate multiple cell death pathways are unveiled, we propose an updated classification of cell death subroutines focusing on mechanistic and essential (as opposed to correlative and dispensable) aspects of the process. As we provide molecularly oriented definitions of terms including intrinsic apoptosis, extrinsic apoptosis, mitochondrial permeability transition (MPT)-driven necrosis, necroptosis, ferroptosis, pyroptosis, parthanatos, entotic cell death, NETotic cell death, lysosome-dependent cell death, autophagy-dependent cell death, immunogenic cell death, cellular senescence, and mitotic catastrophe, we discuss the utility of neologisms that refer to highly specialized instances of these processes. The mission of the NCCD is to provide a widely accepted nomenclature on cell death in support of the continued development of the field