Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor-acceptor system

We investigate the performance of fewest switches surface hopping (SH) in describing electron transfer (ET) for a molecular donor–acceptor system. Computer simulations are carried out for a wide range of reorganisation energy (λ), electronic coupling strength (Hab) and driving force using our recently developed fragment orbital-based SH approach augmented with a simple decoherence correction. This methodology allows us to compute SH ET rates over more than four orders of magnitude, from the sub-picosecond to the nanosecond time regime. We find good agreement with semi-classical ET theory in the non-adiabatic ET regime. The correct scaling of the SH ET rate with electronic coupling strength is obtained and the Marcus inverted regime is reproduced, in line with previously reported results for a spin-boson model. Yet, we find that the SH ET rate falls below the semi-classical ET rate in the adiabatic regime, where the free energy barrier is in the order of kBT in our simulations. We explain this by first signatures of non-exponential population decay of the initial charge state. For even larger electronic couplings (Hab = λ/2), the free energy barrier vanishes and ET rates are no longer defined. At this point we observe a crossover from ET on the vibronic time scale to charge relaxation on the femtosecond time scale that is well described by thermally averaged Rabi oscillations. The extension of the analysis from the non-adiabatic limit to large electronic couplings and small or even vanishing activation barriers is relevant for our understanding of charge transport in organic semiconductors

Comparison of bioelectrical impedance analysis and dual-energy X-ray absorptiometry for the assessment of appendicular body composition in anorexic women

Objective: To establish the accuracy of bioelectrical impedance analysis (BIA) for the assessment of appendicular body composition in anorexic women. Design: Cross-sectional study. Setting: Outpatient University Clinic. Subjects: A total of 39 anorexic and 25 control women with a mean (s.d.) age of 21 (3) y. Methods: Total, arm and leg fat-free mass (FFM) were measured by dual-energy X-ray absorptiometry and predicted from total and segmental BIA at 50 kHz. The predictor variable was the resistance index (Rl), that is, the ratio of height 2 to body resistance for the whole body and the ratio of length2/limb resistance for the arm and leg. Results: Predictive equations developed on controls overestimated total, arm and leg FFM in anorexics (Po0.0001). Populationspecific equations gave a satisfactory estimate of total and appendicular FFM in anorexics (P\ubcNS) but had higher percent root mean square errors (RMSEs%) as compared to those developed on controls (8% vs 5% for whole body, 12% vs 10% for arm and 10% vs 8% for leg). The accuracy of the estimate of total and leg FFM in anorexics was improved by adding body weight (Wt) as a predictor with Rl (RMSE%\ubc5% vs 8% and 7% vs 10%, respectively). However, the same accuracy was obtained using Wt alone, suggesting that in anorexics, BIA at 50 kHz is not superior to Wt for assessing total and leg FFM. Conclusion: BIA shows some potential for the assessment of appendicular body composition in anorexic women. However, Wt is preferable to BIA at 50 kHz on practical grounds. Further studies should consider whether frequencies 450 kHz give better estimates of appendicular composition in anorexics as compared to Wt

Prospective assessment of integrating the existing emergency medical system with automated external defibrillators fully operated by volunteers and laypersons for out-of-hospital cardiac arrest: the Brescia Early Defibrillation Study (BEDS)

AIMS: There are few data on the outcomes of cardiac arrest (CA) victims when the defibrillation capability of broad rural and urban territories is fully operated by volunteers and laypersons. METHODS AND RESULTS: In this study, we investigated whether a programme based on diffuse deployment of automated external defibrillators (AEDs) operated by 2186 trained volunteers and laypersons across the County of Brescia, Italy (area: 4826 km(2); population: 1 112 628), would safely and effectively impact the current survival among victims of out-of-hospital CA. Forty-nine AEDs were added to the former emergency medical system that uses manual EDs in the emergency department of 10 county hospitals and in five medically equipped ambulances. The primary endpoint was survival free of neurological impairment at 1-year follow-up. Data were analysed in 692 victims before and in 702 victims after the deployment of the AEDs. Survival increased from 0.9% (95% CI 0.4-1.8%) in the historical cohort to 3.0% (95% CI 1.7-4.3%) (P=0.0015), despite similar intervals from dispatch to arrival at the site of collapse [median (quartile range): 7 (4) min vs. 6 (6) min]. Increase of survival was noted both in the urban [from 1.4% (95% CI 0.4-3.4 %) to 4.0% (95% CI 2.0-6.9 %), P=0.024] and in the rural territory [from 0.5% (95% CI 0.1-1.6%) to 2.5% (95% CI 1.3-4.2%), P=0.013]. The additional costs per quality-adjusted life year saved amounted to euro39 388 (95% CI euro16 731-49 329) during the start-up phase of the study and to euro23 661 (95% CI euro10 327-35 528) at steady state. CONCLUSION: Diffuse implementation of AEDs fully operated by trained volunteers and laypersons within a broad and unselected environment proved safe and was associated with a significantly higher long-term survival of CA victims

Nutritional controlled preparation and administration of different tomato purées indicate increase of β-carotene and lycopene isoforms, and of antioxidant potential in human blood bioavailability: A pilot study

The isoforms of lycopene, carotenoids, and their derivatives including precursors of vitamin A are compounds relevant for preventing chronic degenerative diseases such as cardiovascular diseases and cancer. Tomatoes are a major source of these compounds. However, cooking and successive metabolic processes determine the bioavailability of tomatoes in human nutrition. To evaluate the effect of acute/chronic cooking procedures on the bioavailability of lycopene and carotene isoforms in human plasma, we measured the blood levels of these compounds and of the serum antioxidant potential in volunteers after a meal containing two different types of tomato sauce (rustic or strained). Using a randomized cross-over administration design, healthy volunteers were studied, and the above indicated compounds were determined by HPLC. The results indicate an increased bioavailability of the estimated compounds and of the serum antioxidant potential with both types of tomato purée and the subsequently derived sauces (the increase was greater with strained purée). This study sheds light on the content of nutrient precursors of vitamin A and other antioxidant compounds derived from tomatoes cooked with different strategies. Lastly, our study indicates that strained purée should be preferred over rustic purée

ORIGINAL COMMUNICATION Comparison of bioelectrical impedance analysis and dual-energy X-ray absorptiometry for the assessment of appendicular body composition in anorexic women

Objective: To establish the accuracy of bioelectrical impedance analysis (BIA) for the assessment of appendicular body composition in anorexic women. Design: Cross-sectional study. Setting: Outpatient University Clinic. Subjects: A total of 39 anorexic and 25 control women with a mean (s.d.) age of 21 (3) y. Methods: Total, arm and leg fat-free mass (FFM) were measured by dual-energy X-ray absorptiometry and predicted from total and segmental BIA at 50 kHz. The predictor variable was the resistance index (Rl), that is, the ratio of height 2 to body resistance for the whole body and the ratio of length 2 /limb resistance for the arm and leg. Results: Predictive equations developed on controls overestimated total, arm and leg FFM in anorexics (Po0.0001). Populationspecific equations gave a satisfactory estimate of total and appendicular FFM in anorexics (P ¼ NS) but had higher percent root mean square errors (RMSEs%) as compared to those developed on controls (8% vs 5% for whole body, 12% vs 10% for arm and 10% vs 8% for leg). The accuracy of the estimate of total and leg FFM in anorexics was improved by adding body weight (Wt) as a predictor with Rl (RMSE% ¼ 5% vs 8% and 7% vs 10%, respectively). However, the same accuracy was obtained using Wt alone, suggesting that in anorexics, BIA at 50 kHz is not superior to Wt for assessing total and leg FFM. Conclusion: BIA shows some potential for the assessment of appendicular body composition in anorexic women. However, Wt is preferable to BIA at 50 kHz on practical grounds. Further studies should consider whether frequencies 450 kHz give better estimates of appendicular composition in anorexics as compared to Wt

Very low protein diet supplemented with ketoanalogs improves blood pressure control in chronic kidney disease

Blood pressure (BP) is hardly controlled in chronic kidney disease (CKD). We compared the effect of very low protein diet (VLPD) supplemented with ketoanalogs of essential amino acids (0.35g/kg/day), low protein diet (LPD, 0.60g/kg/day), and free diet (FD) on BP in patients with CKD stages 4 and 5. Vegetable proteins were higher in VLPD (66%) than in LPD (48%). LPD was prescribed to 110 consecutive patients; after run-in, they were invited to start VLPD. Thirty subjects accepted; 57 decided to continue LPD; 23 refused either diet (FD group). At baseline, protein intake (g/kg/day) was 0.79±0.09 in VLPD, 0.78±0.11 in LPD, and 1.11±0.18 in FD (P<0.0001). After 6 months, protein intake was lower in VLPD than LPD and FD (0.54±0.11, 0.78±0.10, and 1.04±0.21g/kg/day, respectively; P<0.0001). BP diminished only in VLPD, from 143±19/84±10 to 128±16/78±7mm Hg (P<0.0001), despite reduction of antihypertensive drugs (from 2.6±1.1 to 1.8±1.2; P<0.001). Urinary urea excretion directly correlated with urinary sodium excretion, which diminished in VLPD (from 181±32 to 131±36mEq/day; P<0.001). At multiple regression analysis (R2=0.270, P<0.0001), BP results independently related to urinary sodium excretion (P=0.023) and VLPD prescription (P=0.003), but not to the level of protein intake. Thus, in moderate to advanced CKD, VLPD has an antihypertensive effect likely due to reduction of salt intake, type of proteins, and ketoanalogs supplementation, independent of actual protein intake

Diet and primary prevention of stroke: Systematic review and dietary recommendations by the ad hoc Working Group of the Italian Society of Human Nutrition

Abstract Background and aims To systematically review the latest evidence on established and emerging nutrition-related risk factors for incidence of and mortality from total, ischemic and haemorrhagic strokes. The present review was conducted in the framework of the work carried out through 2015 and 2016 for the preparation of the Italian Guidelines for the Prevention and Treatment of Stroke, 8th Edition, by ISO-SPREAD (Italian Stroke Organization and the Stroke Prevention and Educational Awareness Diffusion). Methods and results Systematic review of articles focused on primary prevention of stroke published between January 2013 to May 2016 through an extensive search of the literature using MEDLINE/PUBMED, EMBASE and the Cochrane Library. Articles were ranked according to the SIGN methodology while the GRADE system was used to establish the strength of recommendations. As a result of our literature search, we examined 87 meta-analyses overall (mainly of prospective studies), a few isolated more recent prospective studies not included in the meta-analyses, and a smaller number of available randomized controlled trials and case–control studies. Based on the analysis of the above articles, 36 Syntheses of the available evidence and 36 Recommendations were eventually prepared. The present document was developed by organizing the available evidence into three individual areas (nutrients, food groups and dietary patterns) to provide a systematic and user-friendly overview of the available evidence on the relationship between nutrition and primary prevention of stroke. Yet analysis of foods and food patterns allowed translating the information about nutrients in a tool more amenable to use in daily life also in the light of the argument that people eat foods rather than nutrients. Conclusions The present literature review and dietary recommendations provide healthcare professionals and all interested readers with a useful overview for the reduction of the risk of total, ischemic and haemorrhagic stroke through dietary modifications

Changes in energy expenditure associated with ingestion of high protein, high fat versus high protein, low fat meals among underweight, normal weight, and overweight females

Background: Metabolic rate is known to rise above basal levels after eating, especially following protein consumption. Yet, this postprandial rise in metabolism appears to vary among individuals. This study examined changes in energy expenditure in response to ingestion of a high protein, high fat (HPHF) meal versus an isocaloric high protein, low fat (HPLF) meal in underweight, normal weight, or overweight females (n = 21) aged 19–28 years. Methods: Energy expenditure, measured using indirect calorimetry, was assessed before and every 30 minutes for 3.5 hours following consumption of the meals on two separate occasions. Height and weight were measured using standard techniques. Body composition was measured using bioelectrical impedance analysis. Results: Significant positive correlations were found between body mass index (BMI) and baseline metabolic rate (MR) (r = 0.539; p = 0.017), between body weight and baseline MR (r = 0.567; p = 0.011), between BMI and average total change in MR (r = 0.591; p = 0.008), and between body weight and average total change in MR (r = 0.464; p = 0.045). Metabolic rate (kcal/min) was significantly higher in the overweight group than the normal weight group, which was significantly higher than the underweight group across all times and treatments. However, when metabolic rate was expressed per kg fat free mass (ffm), no significant difference was found in postprandial energy expenditure between the overweight and normal groups. Changes in MR (kcal/min and kcal/min/kg ffm) from the baseline rate did not significantly differ in the underweight (n = 3) or in the overweight subjects (n = 5) following consumption of either meal at any time. Changes in MR (kcal/min and kcal/min/kg ffm) from baseline were significantly higher in normal weight subjects (n = 11) across all times following consumption of the HPHF meal versus the HPLF meal. Conclusion: There is no diet-induced thermogenic advantage between the HPHF and HPLF meals in overweight and underweight subjects. In contrast, in normal weight subjects, ingestion of a HPHF meal significantly increases MR (69.3 kcal/3.5 hr) versus consumption of a HPLF meal and provides a short-term metabolic advantage

Body composition in young female eating-disorder patients with severe weight loss and controls: evidence from the four-component model and evaluation of DXA

BACKGROUND/OBJECTIVES: Whether fat-free mass (FFM) and its components are depleted in eating-disorder (ED) patients is uncertain. Dual energy X-ray absorptiometry (DXA) is widely used to assess body composition in pediatric ED patients; however, its accuracy in underweight populations remains unknown. We aimed (1) to assess body composition of young females with ED involving substantial weight loss, relative to healthy controls using the four-component (4C) model, and (2) to explore the validity of DXA body composition assessment in ED patients. SUBJECTS/METHODS: Body composition of 13 females with ED and 117 controls, aged 10-18 years, was investigated using the 4C model. Accuracy of DXA for estimation of FFM and fat mass (FM) was tested using the approach of Bland and Altman. RESULTS: Adjusting for age, height and pubertal stage, ED patients had significantly lower whole-body FM, FFM, protein mass (PM) and mineral mass (MM) compared with controls. Trunk and limb FM and limb lean soft tissue were significantly lower in ED patients. However, no significant difference in the hydration of FFM was detected. Compared with the 4C model, DXA overestimated FM by 5 +/- 36% and underestimated FFM by 1 +/- 9% in ED patients. CONCLUSION: Our study confirms that ED patients are depleted not only in FM but also in FFM, PM and MM. DXA has limitations for estimating body composition in individual young female ED patients