Nonstatistical dynamics on potentials exhibiting reaction path bifurcations and valley-ridge inflection points

We study reaction dynamics on a model potential energy surface exhibiting post-transition state bifurcation in the vicinity of a valley ridge inflection point. We compute fractional yields of products reached after the VRI region is traversed, both with and without dissipation. It is found that apparently minor variations in the potential lead to significant changes in the reaction dynamics. Moreover, when dissipative effects are incorporated, the product ratio depends in a complicated and highly non-monotonic fashion on the dissipation parameter. Dynamics in the vicinity of the VRI point itself play essentially no role in determining the product ratio, except in the highly dissipative regime.Comment: 33 pages, 10 figures, corrected the author name in reference [6

A Web-Based Tool to Assess Social Inclusion and Support Care Planning in Mental Health Supported Accommodation: Development and Preliminary Test Study.

BACKGROUND: Individuals with severe mental illness living in supported accommodation are often socially excluded. Social inclusion is an important aspect of recovery-based practice and quality of life. The Social Inclusion Questionnaire User Experience (SInQUE) is a measure of social inclusion that has been validated for use with people with mental health problems. Previous research has suggested that the SInQUE could also help support care planning focused on enabling social inclusion in routine mental health practice. OBJECTIVE: This study aims to develop a web-based version of the SInQUE for use in mental health supported accommodation services, examine its acceptability and perceived usefulness as a tool to support care planning with service users, determine the extent of uptake of the tool in supported accommodation settings, and develop a program theory and logic model for the online SInQUE. METHODS: This study involved a laboratory-testing stage to assess the acceptability of the SInQUE tool through "think-aloud" testing with 6 supported accommodation staff members and a field-testing stage to assess the acceptability, utility, and use of the SInQUE tool over a 5-month period. An implementation strategy was used in 1 London borough to encourage the use of the SInQUE. Qualitative interviews with 12 service users and 12 staff members who used the tool were conducted and analyzed using thematic analysis. The use of the SInQUE was compared with that in 2 other local authority areas, 1 urban and 1 rural, where the tool was made available for use but no implementation strategy was used. RESULTS: Overall, 17 staff members used the SInQUE with 28 different service users during the implementation period (approximately 10% of all service users living in supported accommodation in the study area). The staff and service users interviewed felt that the SInQUE was collaborative, comprehensive, user-friendly, and relevant. Although some staff were concerned that particular questions might be too personal, service users did not echo this view. Participants generally felt that the SInQUE could help identify individuals' priorities regarding different aspects of social inclusion by prompting in-depth conversations and tailoring specific support to address service users' inclusion goals. Some interviewees also suggested that the tool could highlight areas of unmet or unmeetable needs across the borough that could feed into service planning. The SInQUE was not used in the comparison areas that had no implementation strategy. CONCLUSIONS: The online SInQUE is an acceptable and potentially useful tool that can be recommended to assess and support care planning to enable social inclusion of people living in mental health supported accommodation services. Despite this, uptake rates were modest during the study period. A concerted implementation strategy is key to embedding its use in usual care, including proactive endorsement by senior leaders and service managers

Energy Landscape and Global Optimization for a Frustrated Model Protein

The three-color (BLN) 69-residue model protein was designed to exhibit frustrated folding. We investigate the energy landscape of this protein using disconnectivity graphs and compare it to a Go model, which is designed to reduce the frustration by removing all non-native attractive interactions. Finding the global minimum on a frustrated energy landscape is a good test of global optimization techniques, and we present calculations evaluating the performance of basin-hopping and genetic algorithms for this system.Comparisons are made with the widely studied 46-residue BLN protein.We show that the energy landscape of the 69-residue BLN protein contains several deep funnels, each of which corresponds to a different β-barrel structure

Open access resources for genome-wide association mapping in rice.

Increasing food production is essential to meet the demands of a growing human population, with its rising income levels and nutritional expectations. To address the demand, plant breeders seek new sources of genetic variation to enhance the productivity, sustainability and resilience of crop varieties. Here we launch a high-resolution, open-access research platform to facilitate genome-wide association mapping in rice, a staple food crop. The platform provides an immortal collection of diverse germplasm, a high-density single-nucleotide polymorphism data set tailored for gene discovery, well-documented analytical strategies, and a suite of bioinformatics resources to facilitate biological interpretation. Using grain length, we demonstrate the power and resolution of our new high-density rice array, the accompanying genotypic data set, and an expanded diversity panel for detecting major and minor effect QTLs and subpopulation-specific alleles, with immediate implications for rice improvement.Article number:10532

In-reach specialist nursing teams for residential care homes : uptake of services, impact on care provision and cost-effectiveness

Background: A joint NHS-Local Authority initiative in England designed to provide a dedicated nursing and physiotherapy in-reach team (IRT) to four residential care homes has been evaluated.The IRT supported 131 residents and maintained 15 'virtual' beds for specialist nursing in these care homes. Methods: Data captured prospectively (July 2005 to June 2007) included: numbers of referrals; reason for referral; outcome (e.g. admission to IRT bed, short-term IRT support); length of stay in IRT; prevented hospital admissions; early hospital discharges; avoided nursing home transfers; and detection of unrecognised illnesses. An economic analysis was undertaken. Results: 733 referrals were made during the 2 years (range 0.5 to 13.0 per resident per annum)resulting in a total of 6,528 visits. Two thirds of referrals aimed at maintaining the resident's independence in the care home. According to expert panel assessment, 197 hospital admissions were averted over the period; 20 early discharges facilitated; and 28 resident transfers to a nursing home prevented. Detection of previously unrecognised illnesses accounted for a high number of visits. Investment in IRT equalled £44.38 per resident per week. Savings through reduced hospital admissions, early discharges, delayed transfers to nursing homes, and identification of previously unrecognised illnesses are conservatively estimated to produce a final reduction in care cost of £6.33 per resident per week. A sensitivity analysis indicates this figure might range from a weekly overall saving of £36.90 per resident to a 'worst case' estimate of £2.70 extra expenditure per resident per week. Evaluation early in implementation may underestimate some cost-saving activities and greater savings may emerge over a longer time period. Similarly, IRT costs may reduce over time due to the potential for refinement of team without major loss in effectiveness. Conclusion: Introduction of a specialist nursing in-reach team for residential homes is at least cost neutral and, in all probability, cost saving. Further benefits include development of new skills in the care home workforce and enhanced quality of care. Residents are enabled to stay in familiar surroundings rather than unnecessarily spending time in hospital or being transferred to a higher dependency nursing home setting

Phase space geometry and reaction dynamics near index two saddles

We study the phase space geometry associated with index 2 saddles of a potential energy surface and its influence on reaction dynamics for $n$ degree-of-freedom (DoF) Hamiltonian systems. For index 1 saddles of potential energy surfaces (the case of classical transition state theory), the existence of a normally hyperbolic invariant manifold (NHIM) of saddle stability type has been shown, where the NHIM serves as the "anchor" for the construction of dividing surfaces having the no-recrossing property and minimal flux. For the index 1 saddle case the stable and unstable manifolds of the NHIM are co-dimension one in the energy surface, and act as conduits for reacting trajectories in phase space. The situation for index 2 saddles is quite different. We show that NHIMs with their stable and unstable manifolds still exist, but that these manifolds by themselves lack sufficient dimension to act as barriers in the energy surface. Rather, there are different types of invariant manifolds, containing the NHIM and its stable and unstable manifolds, that act as co-dimension one barriers in the energy surface. These barriers divide the energy surface in the vicinity of the index 2 saddle into regions of qualitatively different trajectories exhibiting a wider variety of dynamical behavior than for the case of index 1 saddles. In particular, we can identify a class of trajectories, which we refer to as "roaming trajectories", which are not associated with reaction along the classical minimum energy path (MEP). We illustrate the significance of our analysis of the index 2 saddle for reaction dynamics with two examples.Comment: 43 pages, 4 figure

Challenges to undertaking randomised trials with looked after children in social care settings.

BACKGROUND: Randomised controlled trials (RCTs) are widely viewed as the gold standard for assessing effectiveness in health research; however many researchers and practitioners believe that RCTs are inappropriate and un-doable in social care settings, particularly in relation to looked after children. The aim of this article is to describe the challenges faced in conducting a pilot study and phase II RCT of a peer mentoring intervention to reduce teenage pregnancy in looked after children in a social care setting. METHODS: Interviews were undertaken with social care professionals and looked after children, and a survey conducted with looked after children, to establish the feasibility and acceptability of the intervention and research design. RESULTS: Barriers to recruitment and in managing the intervention were identified, including social workers acting as informal gatekeepers; social workers concerns and misconceptions about the recruitment criteria and the need for and purpose of randomisation; resource limitations, which made it difficult to prioritise research over other demands on their time and difficulties in engaging and retaining looked after children in the study. CONCLUSIONS: The relative absence of a research infrastructure and culture in social care and the lack of research support funding available for social care agencies, compared to health organisations, has implications for increasing evidence-based practice in social care settings, particularly in this very vulnerable group of young people

Microcanonical rates, gap times, and phase space dividing surfaces

The general approach to classical unimolecular reaction rates due to Thiele is revisited in light of recent advances in the phase space formulation of transition state theory for multidimensional systems. We analyze in detail the gap time distribution and associated reactant lifetime distribution for the isomerization reaction HCN $\rightleftharpoons$ CNH. Both algebraic (power law) and exponential decay regimes have been identified. Statistical estimates of the isomerization rate are compared with the numerically determined decay rate. Examination of the decay properties of subsensembles of trajectories that exit the HCN well through either of 2 available symmetry related product channels shows that the complete trajectory ensemble effectively attains the full symmetry of the system phase space on a short timescale $t \lesssim 0.5$ ps, after which the product branching ratio is 1:1, the "statistical" value. At intermediate times, this statistical product ratio is accompanied by nonexponential (nonstatistical) decay. We point out close parallels between the dynamical behavior inferred from the gap time distribution for HCN and nonstatistical behavior recently identified in reactions of some organic molecules.Comment: 44 pages, 9 figure

Different degrees of malnutrition and immunological alterations according to the aetiology of cirrhosis: a prospective and sequential study

OBJECTIVES: In this work we investigated how immunological dysfunction and malnutrition interact in alcoholic and viral aetiologies of cirrhosis. METHODS: To investigate the matter, 77 cirrhotic patients divided in three aetiologies [Alcohol, HCV and Alcohol + HCV) and 32 controls were prospectivelly and sequentially studied. Parameters of humoral immunity (Components 3 and 4 of seric complement and immunoglobulins A M, G and E) and of cellular immunity (total leukocytes and lymphocytes in peripheral blood, T lymphocytes subpopulations, CD4+ and CD8+, CD4+/CD8+ ratio and intradermic tests of delayed hypersensitivity), as well as nutrititional parameters: anthropometric measures, serum albumin and transferrin were evaluated. RESULTS: Multiple statistical comparisons showed that IgM was higher in HCV group; IgG was significantly elevated in both HCV and Alcohol + HCV, whereas for the Alcohol group, IgE was found at higher titles. The analysis of T- lymphocytes subpopulations showed no aetiologic differences, but intradermic tests of delayed hypersensitivity did show greater frequency of anergy in the Alcohol group. For anthropometric parameters, the Alcohol +HCV group displayed the lowest triceps skinfold whereas creatinine – height index evaluation was more preserved in the HCV group. Body mass index, arm muscle area and arm fat area showed that differently from alcohol group, the HCV group was similar to control. CONCLUSION: Significant differences were found among the main aetiologies of cirrhosis concerning immunological alterations and nutritional status: better nutrition and worse immunology for HCV and vice-versa for alcohol