Interactive Chemical Reactivity Exploration

Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box search methods to find intermediates and transition-state structures might fail in such situations because of the high-dimensionality of the potential energy surface. Here, we propose the concept of interactive chemical reactivity exploration to effectively introduce the chemist's intuition into the search process. We employ a haptic pointer device with force-feedback to allow the operator the direct manipulation of structures in three dimensions along with simultaneous perception of the quantum mechanical response upon structure modification as forces. We elaborate on the details of how such an interactive exploration should proceed and which technical difficulties need to be overcome. All reactivity-exploration concepts developed for this purpose have been implemented in the Samson programming environment.Comment: 36 pages, 14 figure

Technical Comment on "Saccadic eye movement performance as an indicator of driving ability in elderly drivers".

ISSN:1424-7860ISSN:1424-399

General practitioners can evaluate the material, social and health dimensions of patient social status

OBJECTIVE: To identify which physician and patient characteristics are associated with physicians' estimation of their patient social status.DESIGN: Cross-sectional ulticentric survey. SETTING: Fourty-seven primary care private offices in Western Switzerland. PARTICIPANTS: Random sample of 2030 patients ≥ 16, who encountered a general practitioner (GP) between September 2010 and February 2011. MAIN MEASURES: PRIMARY OUTCOME: patient social status perceived by GPs, using the MacArthur Scale of Subjective Social Status, ranging from the bottom (0) to the top (10) of the social scale.Secondary outcome: Difference between GP's evaluation and patient's own evaluation of their social status. Potential patient correlates: material and social deprivation using the DiPCare-Q, health status using the EQ-5D, sources of income, and level of education. GP characteristics: opinion regarding patients' deprivation and its influence on health and care. RESULTS: To evaluate patient social status, GPs considered the material, social, and health aspects of deprivation, along with education level, and amount and type of income. GPs declaring a frequent reflexive consideration of their own prejudice towards deprived patients, gave a higher estimation of patients' social status (+1.0, p = 0.002). Choosing a less costly treatment for deprived patients was associated with a lower estimation (-0.7, p = 0.002). GP's evaluation of patient social status was 0.5 point higher than the patient's own estimate (p<0.0001). CONCLUSIONS: GPs can perceive the various dimensions of patient social status, although heterogeneously, according partly to their own characteristics. Compared to patients' own evaluation, GPs overestimate patient social status

The beliefs and attitudes of UK registered osteopaths towards chronic pain and the management of chronic pain sufferers - A cross-sectional questionnaire based survey

Objectives This study investigated the beliefs and attitudes of UK registered osteopaths towards chronic pain and the management of chronic pain sufferers. Methods A cross-sectional questionnaire based survey of UK registered osteopaths was performed to test the hypothesis that osteopaths have a more biopsychosocial approach to treating and managing chronic pain patients than other healthcare professionals. Sociodemographic determinants of the participants were explored and the original HC-PAIRS and the PABS-PT used as measurement tools. They assess practitioners' attitudes and beliefs towards perceived harmfulness of physical activities for patients with cLBP and participants' knowledge of pain. International meta-analyses were performed with both measurement tools to allow comparison with other healthcare professionals. Results UK registered osteopaths (n = 216) had mean PABS-PT subscale scores of 31.37 ± 6.26 [CI95% 30.53–32.21] (biomedical) and 32.72 ± 4.29 [CI95% 32.14–33.29] (biopsychosocial). The mean HC-PAIRS total score was 45.45 ± 10.05 [CI95% 44.11–46.8]. These indicate a wide spread of beliefs and knowledge towards chronic pain with a tendency to agree that physical activity is not necessarily harmful for patients with cLBP. Post-graduate education had a significant positive effect on questionnaire results. Meta-analyses revealed that UK registered osteopaths have significantly better HC-PAIRS scores than most physiotherapy students, nurses and pharmacists, and had similar PABS-PT scores to most other healthcare professionals. Conclusions The hypothesis of UK registered osteopaths having a more biopsychosocial approach to treating and managing chronic pain patients in comparison to other healthcare providers has been rejected. This seems in contrast to the typically claimed unique concepts of osteopathy. Nevertheless, this study supports their ability to engage with psychosocial factors of the patients' pain experience, but shows that it can be improved. This paper suggests that training is needed to increase osteopaths' expertise in knowledge of chronic pain, and their attitudes towards the management of chronic pain sufferers

No association between genetic markers and hypertension control in multiple cross-sectional studies.

We aimed to assess whether genetic markers are associated with hypertension control using two cross-sectional surveys conducted in Lausanne, Switzerland. Management of hypertension was assessed as per ESC guidelines using the 140/90 or the 130/80 mm Hg thresholds. One genetic risk score (GRS) for hypertension (18 SNPs) and 133 individual SNPs related to response to specific antihypertensive drugs were tested. We included 1073 (first) and 1157 (second survey) participants treated for hypertension. The prevalence of controlled participants using the 140/90 threshold was 58.8% and 63.6% in the first and second follow-up, respectively. On multivariable analysis, only older age was consistently and negatively associated with hypertension control. No consistent associations were found between GRS and hypertension control (140/90 threshold) for both surveys: Odds ratio and (95% confidence interval) for the highest vs. the lowest quartile of the GRS: 1.06 (0.71-1.58) p = 0.788, and 1.11 (0.71-1.72) p = 0.657, in the first and second survey, respectively. Similar findings were obtained using the 130/80 threshold: 1.23 (0.79-1.90) p = 0.360 and 1.09 (0.69-1.73) p = 0.717, in the first and second survey, respectively. No association between individual SNPs and hypertension control was found. We conclude that control of hypertension is poor in Switzerland. No association between GRS or SNPs and hypertension control was found

Trends in glycemic, blood pressure, and lipid control in adults with diabetes in Switzerland: the CoLaus|PsyCoLaus Study.

To assess the 15-year trends in the level of glycemic, blood pressure, and cholesterol control in adults with diabetes in a Swiss population-based cohort. CoLaus|PsyCoLaus is a prospective cohort study of 6733 adults aged 35-75 years in Lausanne, Switzerland. Baseline recruitment was conducted in 2003-6 and was followed by three subsequent follow-ups in 2009-12, 2014-17 and 2018-21. In adults with diabetes, glycemic control was defined as fasting plasma glucose <7 mmol/L, blood pressure control as systolic and diastolic pressures of <140/90 mm Hg, and lipid control as non-high-density lipoprotein (non-HDL) cholesterol control <3.4 mmol/L. Rates of glycemic control improved from 23.2% (95% CI 19.5 to 27.3) in 2003-6 to 32.8% (95% CI 28.1 to 37.8) in 2018-21. Blood pressure control also improved, from 51.5% at baseline (95% CI 46.8 to 56.2) to 63.3% (95% CI 58.2 to 68.1) 15 years later. The largest improvement was in cholesterol control, from 29.1% (95% CI 25.1 to 33.6) in 2003-6 to 56.3% (95% CI 51.1 to 61.4) in 2018-21. Overall, simultaneous control of all three improved from 5.5% (95% CI 3.7 to 8.1) at baseline to 17.2% (95% CI 13.7 to 21.5) 15 years later. Improvements in risk factor control tallied with an increase in the use of glucose-lowering agents, blood pressure-lowering medication, and statins. Men were less likely to achieve blood pressure control but presented with a better control of non-HDL cholesterol. Caucasians were less likely to achieve simultaneous control than non-Caucasians. Cardiovascular risk factor control in adults with diabetes in Switzerland has increased in the last 15 years, but there remains a margin for improvement

Cross-sectional study assessing the addition of contrast sensitivity to visual acuity when testing for fitness to drive.

The aim of this study is to quantify the importance of loss of contrast sensitivity (CS) and its relationship to loss of visual acuity (VA), driving restrictions and daytime, on-road driving evaluations in drivers aged 70+. A predictive cross-sectional study. Volunteer participants to a drivers' refresher course for adults aged 70+ delivered by the Swiss Automobile Club in western Switzerland from 2011 to 2013. 162 drivers, male and female, aged 70 years or older. We used a vision screener to estimate VA and the The Mars Letter Contrast Sensitivity Test to test CS. We asked drivers to report whether they found five driving restrictions useful for their condition; restrict driving to known roads, avoid driving on highways, avoid driving in the dark, avoid driving in dense traffic and avoid driving in fog. All participants also underwent a standardised on-road evaluation carried out by a driving instructor. Moderate to severe loss of CS for at least one eye was frequent (21.0% (95% CI 15.0% to 28.1%)) and often isolated from a loss of VA (11/162 cases had a VA ≥0.8 decimal and a CS of ≤1.5 log(CS); 6.8% (95% CI 3.4% to 11.8%)). Drivers were more likely (R <sup>2</sup> =0.116, P=0.004) to report a belief that self-imposed driving restrictions would be useful if they had reduced CS in at least one eye. Daytime evaluation of driving performance seems limited in its ability to correctly identify difficulties related to CS loss (VA: R <sup>2</sup> =0.004, P=0.454; CS: R <sup>2</sup> =0.006, P=0.332). CS loss is common for older drivers. Screening CS and referring for cataract surgery even in the absence of VA loss could help maintain mobility. Reduced CS and moderate reduction of VA were both poor predictors of daytime on-road driving performances in this research study