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Abstract: This Roadmap article provides a succinct, comprehensive overview of the state of electronic structure methods and software for molecular and materials simulations. Seventeen distinct sections collect insights by 51 leading scientists in the field. Each contribution addresses the status of a particular area, as well as current challenges and anticipated future advances, with a particular eye towards software related aspects and providing key references for further reading. Foundational sections cover density functional theory and its implementation in real-world simulation frameworks, Green's function based many-body perturbation theory, wave-function based and stochastic electronic structure approaches, relativistic effects and semiempirical electronic structure theory approaches. Subsequent sections cover nuclear quantum effects, real-time propagation of the electronic structure, challenges for computational spectroscopy simulations, and exploration of complex potential energy surfaces. The final sections summarize practical aspects, including computational workflows for complex simulation tasks, the impact of current and future high-performance computing architectures, software engineering practices, education and training to maintain and broaden the community, as well as the status of and needs for electronic structure based modeling from the vantage point of industry environments. Overall, the field of electronic structure software and method development continues to unlock immense opportunities for future scientific discovery, based on the growing ability of computations to reveal complex phenomena, processes and properties that are determined by the make-up of matter at the atomic scale, with high precision.

The present paper illustrates the results of the second set of measurements carried out in the BiomethER project (EU-LIFE). BiomethER aimed to design and build two innovative bio-methane production plants, located in the Emilia Romagna region (Italy), so it aims to demonstrate that bio‑methane could replace traditional methane in several applications. One of these applications is road transport where bio-methane can fuel a compressed natural gas (CNG) vehicle. So, three passenger cars have been tested with two gases: conventional natural gas and bio-methane coming from a BiomethER plant. For each vehicle have been measured the emissions and performances on the chassis dynamometer, while an inspection of combustion chambers of the engines was carried out to evaluate their wear condition. This campaign confirms results achieved in the first one, there are no appreciable deviations for fuel consumption and CO2 emissions between the two fuels, acceleration and maximum power were almost the same for the three vehicles tested. Indeed, the vehicle fuelled by methane has significant carbon deposits on the piston crown while the bio-methane fuelled do not have the same.

The focus of the study is the analysis and sizing of the air conditioning system on board the vehicle which operates in thermal transient for the duration of the typical mission, using “fan coil” type air conditioning devices powered by a hot or cold heat vector fluid loaded into “electro-thermal” charging station and the related ground cogeneration plant (at the BUS terminus). For winter air conditioning, it was assumed that a heat transfer fluid at a temperature of 90 ° C could be stored on board. This value allows the use of water as a heat transfer fluid without pressurizing the systems, minimizing costs and supply problems, and is compatible with the characteristics of ICE cogeneration systems. For summer air conditioning, it was assumed that ice or fluid at a temperature of -20 ° C could be loaded. Also in this case it was decided to operate with a common fluid, such as a solution of water and salt (e.g. calcium chloride CaCl2). A comparative analysis of two solutions was carried out: the first involves the standard solution with BUS air conditioning system with heat pump powered by traction batteries charged by the grid and the second one analyzes the use of a high temperature Fuel Cell in a trigenerative configuration with refrigeration unit absorption fueled by the fumes of the FC. The trigeneration plant produces 100 kW of electricity via SOFC (Solid Oxide Fuel Cell) and, through an exchanger, water at 95 ° C which is stored on board the BUS for winter heating and feeds an absorption refrigeration machine that produces fluid at a temperature of -20 ° C for summer conditioning. For the two solutions, the savings of non-renewable primary energy and the reduction of GHG emissions compared to the standard solution (recharging the electric BUS from the network with on-board air conditioning powered by the traction batteries) are calculated through a WTW analysis. Consumption and emissions of electric powertrains, potentially for consumption and zero emissions, are closely linked to the methods of production and distribution of electricity.

This article reviews and summarizes current reproduction and replication practices in political science. We first provide definitions for reproducibility and replicability. We then review data availability policies for 28 leading political science journals and present the results from a survey of editors about their willingness to publish comments and replications. We discuss new initiatives that seek to promote and generate high-quality reproductions and replications. Finally, we make the case for standards and practices that may help increase data availability, reproducibility, and replicability in political science.

In people living with HIV, Kaposi Sarcoma (KS), a vascular neoplasm caused by KS herpesvirus (KSHV/HHV-8), remains one of the most common malignancies worldwide. Individuals living with HIV, receiving otherwise effective antiretroviral therapy, may present with extensive disease requiring chemotherapy. Hence, new therapeutic approaches are needed. The Wilms' tumor 1 (WT1) protein is overexpressed and associated with poor prognosis in several hematologic and solid malignancies and has shown promise as an immunotherapeutic target. We found that WT1 was overexpressed in >90% of a total 333 KS biopsies, as determined by immunohistochemistry and image analysis. Our largest cohort from ACTG, consisting of 294 cases was further analyzed demonstrating higher WT1 expression was associated with more advanced histopathologic subtypes. There was a positive correlation between the proportion of infected cells within KS tissues, assessed by expression of the KSHV-encoded latency-associated nuclear antigen (LANA), and WT1 positivity. Areas with high WT1 expression showed sparse T-cell infiltrates, consistent with an immune evasive tumor microenvironment. We show that major oncogenic isoforms of WT1 are overexpressed in primary KS tissue and observed WT1 upregulation upon de novo infection of endothelial cells with KSHV. KSHV latent viral FLICE-inhibitory protein (vFLIP) upregulated total and major isoforms of WT1, but upregulation was not seen after expression of mutant vFLIP that is unable to bind IKKƴ and induce NFκB. siRNA targeting of WT1 in latent KSHV infection resulted in decreased total cell number and pAKT, BCL2 and LANA protein expression. Finally, we show that ESK-1, a T cell receptor-like monoclonal antibody that recognizes WT1 peptides presented on MHC HLA-A0201, demonstrates increased binding to endothelial cells after KSHV infection or induction of vFLIP expression. We propose that oncogenic isoforms of WT1 are upregulated by KSHV to promote tumorigenesis and immunotherapy directed against WT1 may be an approach for KS treatment.

Background Schizophrenia is characterized by significant cognitive impairments and affects up to 98% of patients. Neurofeedback (NF) offers a means to modulate neural network function through cognitive processes such as learning and memorization, with documented structural changes in the brain, most notably an increase in grey matter volume in targeted regions. Methods The present 2-week, open-label, preliminary study aims to evaluate the efficacy on cognition of an adjunctive short and intensive (8 daily sessions lasting 30 minutes) alpha/theta NF training in a sample of subjects affected by schizophrenia on stabilized treatment with atypical antipsychotic drugs. The efficacy was measured at baseline and at the end of the study by the Brief Neuropsychological Examination 2 (ENB 2), the Mini Mental State Examination (MMSE), and the Stroop color-word interference test; the clinical symptoms were assessed using the Positive and Negative Syndrome Scale (PANSS). Results A final sample of nine patients completed the study. Regarding the cognitive performance, at the final assessment (week 2), the NF treatment significantly improved the performance in the “Story Recall Immediate” (p = 0.024), “Story Recall Delayed” (p = 0.007), “Interference Memory 30 s” (p = 0.024), “Clock Test” (p = 0.014) sub-tests, and the ENB2 Total Score (p = 0.007). Concerning the clinical symptoms, no significant changes were observed in the PANSS subscales and the PANSS Total score. Conclusions NF could represent an adjunctive treatment strategy in the therapeutic toolbox for schizophrenia cognitive symptoms.

Abstract Little is known about the prospective association between autosomal mosaic chromosomal alterations (mCAs), a group of large-scale somatic mutations on autosomes, and bladder cancer. Here we utilized data from 99,877 participants who were free of physician-diagnosed cancer at baseline (2004–2008) of the China Kadoorie Biobank to estimate the associations between autosomal mCAs and bladder cancer (ICD-10: C67). A total of 2874 autosomal mCAs events among 2612 carriers (2.6%) were detected. After a median follow-up of 12.4 years, we discovered that participants with all autosomal mCAs exhibited higher risks of bladder cancer, with a multivariable-adjusted hazard ratio (HR) (95% confidence interval [CI]) of 2.60 (1.44, 4.70). The estimate of such association was even stronger for mosaic loss events (HR [95% CI]: 6.68 [2.92, 15.30]), while it was not significant for CN-LOH events. Both expanded (cell fraction ≥10%) and non-expanded autosomal mCAs, as well as mosaic loss, were associated with increased risks of bladder cancer. Of interest, physical activity (PA) significantly modified the associations of autosomal mCAs and mosaic loss (P interaction = 0.038 and 0.012, respectively) with bladder cancer. The increased risks of bladder cancer were only observed with mCAs and mosaic loss among participants with a lower level of PA (HR [95% CI]: 5.11 [2.36, 11.09] and 16.30 [6.06, 43.81]), but not among participants with a higher level of PA. Our findings suggest that peripheral leukocyte autosomal mCAs may represent a novel risk factor for bladder cancer, and PA may serve as a potential intervention target for mCAs carriers.

The global seaweed market is expected to reach USD 17.8 billion by 2032, fuelled by growing demand for sustainable and healthy food solutions and expanding applications in agriculture and aquaculture. However, this rapid growth poses significant challenges, particularly in managing diseases that often establish themselves in intensive macroalgal culture facilities. Red rot disease, Olpidiopsis, and green spot disease often affect marine macroalgae species of high commercial interest, as seen in Pyropia/Porphyra as has already happened for “ice-ice” malaise on Kappaphycus, causing huge economic losses. These diseases are caused by infectious agents that find their place in extreme environmental conditions, such as those characterized by sudden changes in temperature and pollution. Despite technological advances aimed at monitoring the well-being of cultivated seaweed, discrepancies between regions’ technological capabilities and species vulnerability exacerbate management difficulties. This review provides an overview of diseases prevalent among marine algae, their impact on aquaculture, and the effectiveness of currently adopted treatments. This study highlights the need to improve disease management strategies and highlights the importance of understanding host–pathogen interactions in order to mitigate future epidemics.

Abstract The pathophysiological mechanisms of cardiovascular disease and microvascular complications in diabetes have been extensively studied, but effective methods of prevention and treatment are still lacking. In recent years, DNA methylation, histone modifications, and non-coding RNAs have arisen as possible mechanisms involved in the development, maintenance, and progression of micro- and macro-vascular complications of diabetes. Epigenetic changes have the characteristic of being heritable or deletable. For this reason, they are now being studied as a therapeutic target for the treatment of diabetes and the prevention or for slowing down its complications, aiming to alleviate the personal and social burden of the disease. This review addresses current knowledge of the pathophysiological links between diabetes and cardiovascular complications, focusing on the role of epigenetic modifications, including DNA methylation and histone modifications. In addition, although the treatment of complications of diabetes with “epidrugs” is still far from being a reality and faces several challenges, we present the most promising molecules and approaches in this field.

This review explores the transformative potential of precision agriculture and proximal sensing in revolutionizing crop management practices. By delving into the complexities of these cutting-edge technologies, it examines their role in mitigating the adverse impacts of agrochemical usage while bringing crop health monitoring to a high precision level. The review explains how precision agriculture optimizes production while safeguarding environmental integrity, thus offering a viable solution to both ecological and economic challenges arising from excessive agrochemical application. Furthermore, it investigates various proximal sensing techniques, including spectral imaging, thermal imaging, and fluorescence sensors, showcasing their efficacy in detecting and diagnosing crop health indicators such as stress factors, nutrient deficiencies, diseases, and pests. Through an in-depth analysis of relevant studies and successful practical applications, this review highlights that it is essential to bridge the gap between monitoring sensors and real-time decision-making and to improve image processing and data management systems to fully realize their potential in terms of sustainable crop management practices.

Background: Hypereosinophilic syndrome is characterized by a peripheral blood eosinophil count >1.5 × 103/μL on two different examinations within a month of each other and/or a 20% or higher percentage of eosinophils in a bone marrow section, associated with organ damage. Rarely, neurological manifestations may occur, even in the early stages. We report a case of idiopathic hypereosinophilic syndrome with Loeffler endocarditis presenting with multiple bilateral strokes and encephalopathy as the first clinical manifestations. Summary: Hypereosinophilia and echocardiographic findings suggested a Loeffler’s endocarditis. Blood hyperviscosity and small vessels inflammation induced by the hypereosinophilia itself, the embolization of intracardiac thrombus, along with the impaired clearance of microthrombi in the watershed areas, are the main mechanisms involved in the pathophysiology of stroke in the hypereosinophilic syndrome. Additionally, encephalopathy could be considered as a consequence of multiple cerebral infarcts and neurotoxicity induced by hypereosinophilia since our patient’s confusion and aggressive behavior gradually remitted after steroid therapy was started. Key Messages: To the best of our knowledge, our case report is a rare instance highlighting neurological involvement as the earliest manifestation of hypereosinophilia. We aimed to elucidate the central nervous system involvement in this intriguing disorder, with the goal of encouraging clinicians to consider hypereosinophilic syndrome in the diagnostic assessment of rare stroke etiologies.

Abstract Urbanization has led to homogenizing heritage site landscapes, and the protective measures have become disconnected from public needs. Additionally, the complex and diverse overall characteristics of heritage sites and the uneven distribution of values across different areas are related to the lack of landscape experience assessment. The “subjective + objective” cognitive evaluation and visual perception framework that adopts the Scenic Beauty Estimation Procedure-Semantic Differential (SBE–SD) method and eye-tracking analysis can compensate for the limitations of a single evaluation method by integrating quantitative and qualitative analysis. This research takes the Yi’an Fortress in Zhangpu County, Fujian Province, as the object and examines the visual experiences of different areas and types of landscapes within the Yi’an Fortress. The findings reveal several key insights: (1) Significant differences were found in the landscape experiences of different areas within the heritage site. The visual experience score of the core building area of Yi’an Fortress is (1.01) > the heritage entrance area (0.897) > the residential area (0.841) > the natural ecological area (0.784), indicating that the natural ecological area should be the focus of future protection and development efforts, with a particular emphasis on enhancing the ‘landscape aesthetic’ and ‘landscape cultural’ aspects. (2) The landscape experience scores can be used to understand the reasons for the differences in participants’ experiences of different landscapes. The architectural heritage landscape of the Yi’an Fortress scored highest in the experience evaluation due to its superior performance in terms of ‘landscape form’ factors. The cultural decorative landscape scored next, while the garden greening landscape scored the lowest, due to their poorer performance in terms of ‘landscape form’ and ‘landscape aesthetics’. (3) The eye-tracking data was consistent with the results of the subjective evaluation, validating the “subjective + objective” cognitive evaluation and visual perception framework, employing the SBE–SD method and eye-tracking analysis is a scientific and effective method for assessing the visual experience of heritage landscapes. These results provide a scientific basis for the heritage planners and managers of the Yi’an fortress to improve the landscape environment, better meet public needs, and preserve the unique character of this vital cultural resource. Furthermore, this study offers a new research method and approach for the protection of other heritage landscapes.

Abstract Skeletal muscle responds for most of the insulin-stimulated glucose disposal at postprandial state, impacting glucose homeostasis. Polyphenols were shown to prevent obesity-associated glucose intolerance and peripheral insulin resistance in animal models, but the implication of skeletal muscle to these effects is unclear. We investigated the role of polyphenolic extracts from jaboticaba (Plinia jaboticaba (Vell.) Berg) (PEJ), a Brazilian native species, on skeletal muscle insulin resistance in diet-induced obese mice. PEJ administration was associated with an increase in skeletal muscle protein content of glucose transporter-4 (GLUT-4) and AMP-activated protein kinase (AMPK) phosphorylated at Thr172. PEJ also reduced skeletal muscle mRNA levels of inflammatory genes nuclear factor-ҡB (NF-κB), tumoral necrose factor-α (TNF-α), interleukin 1β (IL-1β), and c-Jun N-terminal kinase (JNK). This study demonstrates that polyphenols from jaboticaba may be a valuable therapeutic agent in the management and prevention of obesity-associated metabolic disorders by reducing skeletal muscle obesity-associated insulin resistance and inflammation. Graphical Abstract

Bio-methane as fuel in a natural gas engine is a viable solution to reduce greenhouse gas emissions. The present paper illustrates the results of the first set of measurements carried out in the BiomethER project (EULIFE). BiomethER aimed to design and build two innovative bio-methane production plants, located in Emilia Romagna region (Italy), fed by different feedstock: the first one with sewage sludge and the other with landfill waste. Biogas extracted by the anaerobic digester was cleaned and upgraded to biomethane for road vehicles application. To verify the compatibility of biomethane in conventional compressed natural gas engine (CNG) vehicles, three passenger cars have been tested with two gases: conventional natural gas and bio-methane coming by BiomethER sewage sludge plant. Test concerned dynamic performances and exhaust emissions and was operated on the chassis dynamometer facility, in ENEA Casaccia Research Centre. Preliminary results showed no appreciable deviation was noticeable for fuel consumption and CO2 emissions between the two fuels, acceleration and maximum power were almost the same for the three vehicles tested. The WTW evaluation of GHG emissions for the biomethane resulted in up to 79% lower in comparison with natural gas provided by the Italian pipeline.