Kinetic Analysis of Discrete Path Sampling Stationary Point Databases

Analysing stationary point databases to extract phenomenological rate constants can become time-consuming for systems with large potential energy barriers. In the present contribution we analyse several different approaches to this problem. First, we show how the original rate constant prescription within the discrete path sampling approach can be rewritten in terms of committor probabilities. Two alternative formulations are then derived in which the steady-state assumption for intervening minima is removed, providing both a more accurate kinetic analysis, and a measure of whether a two-state description is appropriate. The first approach involves running additional short kinetic Monte Carlo (KMC) trajectories, which are used to calculate waiting times. Here we introduce `leapfrog' moves to second-neighbour minima, which prevent the KMC trajectory oscillating between structures separated by low barriers. In the second approach we successively remove minima from the intervening set, renormalising the branching probabilities and waiting times to preserve the mean first-passage times of interest. Regrouping the local minima appropriately is also shown to speed up the kinetic analysis dramatically at low temperatures. Applications are described where rates are extracted for databases containing tens of thousands of stationary points, with effective barriers that are several hundred times kT.Comment: 28 pages, 1 figure, 4 table

Optimised configuration of sensors for fault tolerant control of an electro-magnetic suspension system

For any given system the number and location of sensors can affect the closed-loop performance as well as the reliability of the system. Hence, one problem in control system design is the selection of the sensors in some optimum sense that considers both the system performance and reliability. Although some methods have been proposed that deal with some of the aforementioned aspects, in this work, a design framework dealing with both control and reliability aspects is presented. The proposed framework is able to identify the best sensor set for which optimum performance is achieved even under single or multiple sensor failures with minimum sensor redundancy. The proposed systematic framework combines linear quadratic Gaussian control, fault tolerant control and multiobjective optimisation. The efficacy of the proposed framework is shown via appropriate simulations on an electro-magnetic suspension system

A comparison of walk-in counselling and the wait list model for delivering counselling services

Background: Walk-in counselling has been used to reduce wait times but there are few controlled studies to compare outcomes between walk-in and the traditional model of service delivery. Aims: To compare change in psychological distress by clients receiving services from two models of service delivery, a walk-in counselling model and a traditional counselling model involving a wait list Method: Mixed methods sequential explanatory design including quantitative comparison of groups with one pre-test and two follow ups, and qualitative analysis of interviews with a subsample. 524 participants 16 years and older were recruited from two Family Counselling Agencies; the General Health Questionnaire assessed change in psychological distress; prior use of other mental health and instrumental services was also reported. Results: Hierarchical linear modelling revealed clients of the walk-in model improved faster and were less distressed at the 4-week follow-up compared to the traditional service delivery model. At the 10-week follow-up, both groups had improved and were similar. Participants receiving instrumental services prior to baseline improved more slowly. Qualitative interviews confirmed participants valued the accessibility of the walk-in model. Conclusions: This study improves methodologically on previous studies of walk-in counselling, an approach to service delivery that is not conducive to randomized controlled trials

A hepatitis C avidity test for determining recent and past infections in both plasma and dried blood spots

DBS testing has been used successfully to detect HCV antibody positive individuals. Determining how long someone has been infected is important for surveillance initiatives. Antibody avidity is a method that can be used to calculate recency of infection. A HCV avidity assay was evaluated for both plasma and DBS. Study design: To measure antibody avidity a commercial HCV ELISA was modified using 7 M urea. The plasma samples were split into: group 1 (recently infected N = 19), group 2 (chronic carrier N = 300) and group 3 (resolved infection N = 82). Mock DBS made from group 1 (N = 12), group 2 (N = 50), group 3 (N = 25) and two seroconverter panels were evaluated. 133 DBS taken from patients known to have a resolved infection or be a chronic carrier were also tested. The avidity assay cut-off was set at AI ≤ 30 for a recent infection. Using sequential samples the assay could detect a recent infection in the first 4–5 months from the point of infection. Most of the false positive results (AI < 30 among cases known not to have had recent infection) were detected among known resolved infections, in both the plasma and DBS; as a result, a testing algorithm has been designed incorporating both PCR and two dilution factors. The sensitivity and specificity of the assay on plasma was 100% and 99.3%, respectively, while DBS had 100% sensitivity and 98.3% specificity. The HCV avidity assay can be used to distinguish between chronic and recent infection using either plasma or DBS as the sample type

Conjunctions of Among Constraints

Many existing global constraints can be encoded as a conjunction of among constraints. An among constraint holds if the number of the variables in its scope whose value belongs to a prespecified set, which we call its range, is within some given bounds. It is known that domain filtering algorithms can benefit from reasoning about the interaction of among constraints so that values can be filtered out taking into consideration several among constraints simultaneously. The present pa- per embarks into a systematic investigation on the circumstances under which it is possible to obtain efficient and complete domain filtering algorithms for conjunctions of among constraints. We start by observing that restrictions on both the scope and the range of the among constraints are necessary to obtain meaningful results. Then, we derive a domain flow-based filtering algorithm and present several applications. In particular, it is shown that the algorithm unifies and generalizes several previous existing results.Comment: 15 pages plus appendi

Multi-product firms and exporting: a developing country perspective

In this paper we make the distinction between single-product and multi-product firms to contribute to our understanding of the complex relationship between multinational enterprises (MNEs), exporting and economic development. Using firm-level data for Thailand we show that the number of goods produced causes a larger variation in exports volumes than production volumes. Whilst the number of products and the total volume of exports are positively correlated we find, in contrast to US studies, a negative correlation between the number of products produced and the volume of production per product. We then investigate the characteristics associated with multi-product firms and find a distinction between foreign-owned and domestic firms. The presence of foreign firms producing single products solely for the domestic market as well as those producing many products for export demonstrates the diversity of behaviour of foreign-owned firms in developing countries

Selective serotonin reuptake inhibitors in the treatment of generalized anxiety disorder

Selective serotonin reuptake inhibitors have proven efficacy in the treatment of panic disorder, obsessive–compulsive disorder, post-traumatic stress disorder and social anxiety disorder. Accumulating data shows that selective serotonin reuptake inhibitor treatment can also be efficacious in patients with generalized anxiety disorder. This review summarizes the findings of randomized controlled trials of selective serotonin reuptake inhibitor treatment for generalized anxiety disorder, examines the strengths and weaknesses of other therapeutic approaches and considers potential new treatments for patients with this chronic and disabling anxiety disorder

Using Scenarios to Validate Requirements through the use of Eye-Tracking in Prototyping

Research has shown that eliciting and capturing the correct behavior of systems reduces the number of defects that a system contains. A requirements engineer will model the functions of the system to gain a comprehensive understanding of the system in question. Engineers must verify the model for correctness by either having another engineer review it or build a prototype and validate with a stakeholder. However, research has shown that this form of verification can be ineffective because looking at an existing model can be suggestive and stump the development of new ideas. This paper provides an automated technique that can be used as an unbiased review of use case scenarios. Using the prototype and a scenario, a stakeholder can be guided through the use case scenario demonstrating where they expect to find the next step while their eye movements are tracked. Analysis of the eye tracking data can be used to identify missing requirements such as interaction steps that should have alternative sequences or determining problems with the flow of actions

SpineCor treatment for Juvenile Idiopathic Scoliosis: SOSORT award 2010 winner

<p>Introduction</p> <p>Juvenile idiopathic scoliosis is a condition used to describe patients who are least 4 years of age but younger than 10 when the deformity is first identified. In these patients, the condition is usually progressive and those that are diagnosed at five years or younger have a high chance of progression to a large curve, with additional pulmonary and cardiac complications. The main form of conservative treatment for juvenile scoliosis is the use of a bracing system. This prospective interventional study was conducted to evaluate the effectiveness of the Dynamic SpineCor orthosis for juvenile idiopathic scoliosis as well as to evaluate the stability of the spine after the weaning point.</p> <p>Material and Methods</p> <p>For this study, 150 juvenile patients were treated by the SpineCor orthosis between 1993 and 2009. Of these, 67 patients had a definite outcome and 83 are still actively being treated. To determine the effectiveness of the brace the <b>OUTCOME </b>criteria recommended by the SRS was used.</p> <p>Results</p> <p>The results from our study showed that of the 67 patients with a definite outcome, 32.9% corrected their Cobb angle by at least 5° and 10.5% had a stabilization of their Cobb angle. Within the patients with a definite outcome, 37.3% of patients where recommended for surgery before authorized end of treatment. For this group of patients, surgery was postponed. Looking at the stability of the curves 2 years after the end of the treatment, we found 12.5% of the patients continued their correction without the brace being used and 71.4% remained stable.</p> <p>Discussion</p> <p><b>From our study we can clearly see that the effectiveness of the SpineCor orthosis in obtaining and maintaining the neuromuscular integration of the corrective movement can be achieved effectively for juvenile patients</b>. Over 75% of all patients that finished the treatment had remained stable with a few continuing to correct their Cobb angle after the use of the SpineCor orthosis was discontinued.</p> <p>Conclusion</p> <p>Our conclusion from this study is that the SpineCor orthosis is a very effective method of treatment of juvenile idiopathic scoliosis. The results obtained also indicate that treatment outcomes are better with early bracing. Most encouraging perhaps is the fact that the positive outcome appears to be maintained in the long term, and that surgery can be avoided or at least postponed.</p

International differences in self-reported health measures in 33 major metropolitan areas in Europe.

The increasing concentration of populations into large conurbations in recent decades has not been matched by international health assessments, which remain largely focused at the country level. We aimed to demonstrate the use of routine survey data to compare the health of large metropolitan centres across Europe and determine the extent to which differences are due to socio-economic factors