A Coarse-grained model for diffusion in zeolites based on clustering of short MD trajectories

Zeolites form a class of microporous aluminosilicates of great interest due to their multifarious applications in industry and everyday life. Their porous structure allows small molecules to be adsorbed and to diffuse inside crystals, and depending on the zeolite type and on the diffusant species a variety of behaviours is possible. Molecular Dynamics is now widely used in order to understand the microscopic mechanisms of adsorption and diffusion occurring within these materials as well as in MOFs and ZIFs. A major drawback of MD for this kind of systems is its high computational cost, so that coarse-grained methods, speeding up simulations without losing the essential features of dynamics, are valuable tools for exploring the behaviour of guest molecules on time and space scales hardly, if at all, reachable with ordinary MD. The first step in our proposed method is the clustering of MD trajectories to obtain a discretized version of the motion of adsorbed molecules within the zeolite. Each pore in the aluminosilicate is partitioned in a number of regions and each point in the original trajectory is mapped to the proper region based on a distance criterion. The regions correspond roughly to the main basins in the potential energy surface (PES)

Coping with the crisis: people with severe mental disorders acting for social change through sustainable energy.

Background: The aim of the study was to examine the efficacy of a vocational training program on renewable energy sources in reducing disabilities of people with chronic psychosis (CP). The innovative element was that the project could produce major advantages regarding the economic needs of the whole area involved. Methods: Experimental Cohort, 26 subjects with CP (EC); Control Cohort1, 130 subjects with CP following pharmacotherapy plus other rehabilitation activities (CIC); Control Cohort2, 101 subjects with CP following the usual treatment (pharmacotherapy) (CUC). Study tool: Health of the Nation Outcome Scales (HoNOS). Assessment made at the start of the study (T0) and after three months (T1). Statistical analysis made by MANOVA. Results: Improvement in HoNOS total score in both groups (F=7.574, p=0.000) with non-significant differences between groups over time (F=1.336, p=0.252) was found comparing EC vs. CIC. Greater improvement in EC vs. CIC was shown in the HoNOS "impairment" scale (F=4.910, p=0.028). EC vs. CUC: both groups improved in HoNOS total score (F=9.440, p=0.000) but the improvement was greater in EC (F = 2.273, P=0.048). Conclusions: Work inclusion, as well as other rehabilitation treatments, reduces the social needs of people with chronic psychosis. Work inclusion in a project with real relevance for the area where these people live, produces more improvement of cognitive, physical and somatic disabilities, probably related to a better outcome in self-efficacy

Biomimetic sulfide oxidation by the means of immobilized Fe(III)-5,10,15,20-tetrakis(pentafluorophenyl)porphin under mild experimental conditions

This paper describes the oxidation of inorganic sulfide to sulfate, minimizing the formation of elemental sulfur. The described catalytic reaction uses dilute hydrogen peroxide at nearly neutral pH values in the presence of a bioinspired, heterogenized, and commercial ferriporphin. A substantial increase of the percentage of sulfide converted to sulfate is obtained in comparison with the yields obtained when working with hydrogen peroxide alone. The biomimetic catalyst also proved to be a much more efficient catalyst than horseradish peroxidase. Accordingly, it could be suitable for large-scale applications. Further studies are in progress to drive sulfate yields up to nearly quantitative

A follow-up on psychiatric symptoms and post-traumatic stress disorders in Tuareg refugees in Burkina Faso

Introduction: The aim of this study was to carry out a 2-year follow-up of refugees in a camp in Burkina Faso who had been interviewed previously. We also aimed to verify whether the general conditions in which they lived (e.g., protection by international organizations and the conclusion of negotiations and new hope of returning to Mali and reunification with surviving family members) would affect their mental health state. Methods: This is a cross-sectional study repeated over time on a cohort of refugees. People living in the Subgandé camp who had participated in the first survey in 2012 were identified using informational chains and approached for follow-up. Those who agreed were interviewed using the Short Screening Scale for post-traumatic stress disorder (PTSD) and the K6 scale, French versions, to measure general psychopathology and the level of impairment. Results: The second survey shows a dramatic decrease in psychopathological symptoms (positivity at K6 scale). Improvement was also conspicuous in the frequency of people with stress symptoms (positivity at Short Screening Scale for PTSD and simultaneous positivity to K6 scale). The frequency of people screened positive at the Short Screening Scale for PTSD had also decreased, but the level of improvement was not pronounced. Conclusion: Our findings confirm that when physical conditions improve, psychological symptoms can also improve. Although in the studied sample psychological factors, such as the hope of returning to their own land and thus the possibility of maintaining ethnic cohesion, may have played a role, future research carried out with a proper methodology and sufficient resources to identify protective factors is needed

The Role of the Coagulation System in Peripheral Arterial Disease: Interactions with the Arterial Wall and Its Vascular Microenvironment and Implications for Rational Therapies

Peripheral artery disease (PAD) is a clinical manifestation of atherosclerotic disease with a large-scale impact on the economy and global health. Despite the role played by platelets in the process of atherogenesis being well recognized, evidence has been increasing on the contribution of the coagulation system to the atherosclerosis formation and PAD development, with important repercussions for the therapeutic approach. Histopathological analysis and some clinical studies conducted on atherosclerotic plaques testify to the existence of different types of plaques. Likely, the role of coagulation in each specific type of plaque can be an important determinant in the histopathological composition of atherosclerosis and in its future stability. In this review, we analyze the molecular contribution of inflammation and the coagulation system on PAD pathogenesis, focusing on molecular similarities and differences between atherogenesis in PAD and coronary artery disease (CAD) and discussing the possible implications for current therapeutic strategies and future perspectives accounting for molecular inflammatory and coagulation targets. Understanding the role of cross-talking between coagulation and inflammation in atherosclerosis genesis and progression could help in choosing the right patients for future dual pathway inhibition strategies, where an antiplatelet agent is combined with an anticoagulant, whose role, despite pathophysiological premises and trials' results, is still under debate

A structural spproach to the strength evaluation of linear chalcogen bonds

The experimental structural features of chalcogen bonding (ChB) interactions in over 34,000 linear fragments R–Ch⋯A (Ch = S, Se, Te; R = C, N, O, S, Se, Te; A = N, O, S, Se, Te, F, Cl, Br, I) were analyzed. The bond distances dR–Ch and the interaction distances dCh⋯A were investigated, and the functions δR–Ch and δCh⋯A were introduced to compare the structural data of R–Ch⋯A fragments involving different Ch atoms. The functions δR−Ch and δCh⋯A were calculated by normalizing the differences between the relevant bond dR–Ch and ChB interaction dCh⋯A distances with respect to the sum of the relevant covalent (rcovR + rcovCh) and the van der Waals (vdW) radii (rvdWCh + rvdWA), respectively. A systematic comparison is presented, highlighting the role of the chalcogen involved, the role of the R atoms covalently bonded to the Ch, and the role of the A species playing the role of chalcogen bond acceptor. Based on the results obtained, an innovative approach is proposed for the evaluation and categorization of the ChB strength based on structural data