Victoria University

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.

Extracellular vesicles (EVs), through their complex cargo, can reflect the state of their cell of origin and change the functions and phenotypes of other cells. These features indicate strong biomarker and therapeutic potential and have generated broad interest, as evidenced by the steady year-on-year increase in the numbers of scientific publications about EVs. Important advances have been made in EV metrology and in understanding and applying EV biology. However, hurdles remain to realising the potential of EVs in domains ranging from basic biology to clinical applications due to challenges in EV nomenclature, separation from non-vesicular extracellular particles, characterisation and functional studies. To address the challenges and opportunities in this rapidly evolving field, the International Society for Extracellular Vesicles (ISEV) updates its 'Minimal Information for Studies of Extracellular Vesicles', which was first published in 2014 and then in 2018 as MISEV2014 and MISEV2018, respectively. The goal of the current document, MISEV2023, is to provide researchers with an updated snapshot of available approaches and their advantages and limitations for production, separation and characterisation of EVs from multiple sources, including cell culture, body fluids and solid tissues. In addition to presenting the latest state of the art in basic principles of EV research, this document also covers advanced techniques and approaches that are currently expanding the boundaries of the field. MISEV2023 also includes new sections on EV release and uptake and a brief discussion of in vivo approaches to study EVs. Compiling feedback from ISEV expert task forces and more than 1000 researchers, this document conveys the current state of EV research to facilitate robust scientific discoveries and move the field forward even more rapidly.

OBJECTIVES: The frontline drug doxorubicin has been used for treating cancer for over 30 years. While providing a cure in select cases, doxorubicin causes toxicity to most major organs, especially life-threatening cardiotoxicity, which forces the treatment to become dose-limiting. KEY FINDINGS: Doxorubicin is known to bind to DNA-associated enzymes, intercalate with DNA base pairs, and target multiple molecular targets to produce a range of cytotoxic effects. For instance, it causes the activation of various molecular signals from AMPK (AMP-activated protein kinase inducing apoptosis) to influence the Bcl-2/Bax apoptosis pathway. By altering the Bcl-2/Bax ratio, downstream activation of different caspases can occur resulting in apoptosis. Doxorubicin also induces apoptosis and necrosis in healthy tissue causing toxicity in the brain, liver, kidney and heart. Over the years, many studies have been conducted to devise a drug delivery system that would eliminate these adverse affects including liposomes, hydrogel and nanoparticulate systems, and we highlight the pros and cons of these drug delivery systems. SUMMARY: Overall the future for the continued use of doxorubicin clinically against cancer looks set to be prolonged, provided certain enhancements as listed above are made to its chemistry, delivery and toxicity. Increased efficacy depends on these three aims being met satisfactorily as discussed in turn in this review.

BACKGROUND: There are specific guidelines regarding the level of physical activity (PA) required to provide health benefits. However, the research underpinning these PA guidelines does not address the element of social health. Furthermore, there is insufficient evidence about the levels or types of PA associated specifically with psychological health. This paper first presents the results of a systematic review of the psychological and social health benefits of participation in sport by children and adolescents. Secondly, the information arising from the systematic review has been used to develop a conceptual model. METHODS: A systematic review of 14 electronic databases was conducted in June 2012, and studies published since 1990 were considered for inclusion. Studies that addressed mental and/or social health benefits from participation in sport were included. RESULTS: A total of 3668 publications were initially identified, of which 30 met the selection criteria. There were many different psychological and social health benefits reported, with the most commonly being improved self-esteem, social interaction followed by fewer depressive symptoms. Sport may be associated with improved psychosocial health above and beyond improvements attributable to participation in PA. Specifically, team sport seems to be associated with improved health outcomes compared to individual activities, due to the social nature of the participation. A conceptual model, Health through Sport, is proposed. The model depicts the relationship between psychological, psychosocial and social health domains, and their positive associations with sport participation, as reported in the literature. However, it is acknowledged that the capacity to determine the existence and direction of causal links between participation and health is limited by the fact that the majority of studies identified (n=21) were cross-sectional. CONCLUSION: It is recommended that community sport participation is advocated as a form of leisure time PA for children and adolescents, in an effort to not only improve physical health in relation to such matters as the obesity crisis, but also to enhance psychological and social health outcomes. It is also recommended that the causal link between participation in sport and psychosocial health be further investigated and the conceptual model of Health through Sport tested.

The issue of controlling values of various parameters of an evolutionary algorithm is one of the most important and promising areas of research in evolutionary computation: it has a potential of adjusting the algorithm to the problem while solving the problem. In the paper we: 1) revise the terminology, which is unclear and confusing, thereby providing a classification of such control mechanisms, and 2) survey various forms of control which have been studied by the evolutionary computation community in recent years. Our classification covers the major forms of parameter control in evolutionary computation and suggests some directions for further research.

STUDY QUESTION: What is the recommended assessment and management of women with polycystic ovary syndrome (PCOS), based on the best available evidence, clinical expertise and consumer preference? SUMMARY ANSWER: International evidence-based guidelines, including 166 recommendations and practice points, addressed prioritized questions to promote consistent, evidence-based care and improve the experience and health outcomes of women with PCOS. WHAT IS KNOWN ALREADY: Previous guidelines either lacked rigorous evidence-based processes, did not engage consumer and international multidisciplinary perspectives, or were outdated. Diagnosis of PCOS remains controversial, and assessment and management are inconsistent. The needs of women with PCOS are not being adequately met and evidence practice gaps persist. STUDY DESIGN, SIZE, DURATION: International evidence-based guideline development engaged professional societies and consumer organizations with multidisciplinary experts and women with PCOS directly involved at all stages. Appraisal of Guidelines for Research and Evaluation (AGREE) II-compliant processes were followed, with extensive evidence synthesis. The Grading of Recommendations, Assessment, Development and Evaluation (GRADE) framework was applied across evidence quality, feasibility, acceptability, cost, implementation and ultimately recommendation strength. PARTICIPANTS/MATERIALS, SETTING, METHODS: Governance included a six continent international advisory and a project board, five guideline development groups, and consumer and translation committees. Extensive health professional and consumer engagement informed guideline scope and priorities. Engaged international society-nominated panels included pediatrics, endocrinology, gynecology, primary care, reproductive endocrinology, obstetrics, psychiatry, psychology, dietetics, exercise physiology, public health and other experts, alongside consumers, project management, evidence synthesis and translation experts. In total, 37 societies and organizations covering 71 countries engaged in the process. Twenty face-to-face meetings over 15 months addressed 60 prioritized clinical questions involving 40 systematic and 20 narrative reviews. Evidence-based recommendations were developed and approved via consensus voting within the five guideline panels, modified based on international feedback and peer review, with final recommendations approved across all panels. MAIN RESULTS AND THE ROLE OF CHANCE: The evidence in the assessment and management of PCOS is generally of low to moderate quality. The guideline provides 31 evidence based recommendations, 59 clinical consensus recommendations and 76 clinical practice points all related to assessment and management of PCOS. Key changes in this guideline include: (i) considerable refinement of individual diagnostic criteria with a focus on improving accuracy of diagnosis; (ii) reducing unnecessary testing; (iii) increasing focus on education, lifestyle modification, emotional wellbeing and quality of life; and (iv) emphasizing evidence based medical therapy and cheaper and safer fertility management. LIMITATIONS, REASONS FOR CAUTION: Overall evidence is generally low to moderate quality, requiring significantly greater research in this neglected, yet common condition, especially around refining specific diagnostic features in PCOS. Regional health system variation is acknowledged and a process for guideline and translation resource adaptation is provided. WIDER IMPLICATIONS OF THE FINDINGS: The international guideline for the assessment and management of PCOS provides clinicians with clear advice on best practice based on the best available evidence, expert multidisciplinary input and consumer preferences. Research recommendations have been generated and a comprehensive multifaceted dissemination and translation program supports the guideline with an integrated evaluation program. STUDY FUNDING/COMPETING INTEREST(S): The guideline was primarily funded by the Australian National Health and Medical Research Council of Australia (NHMRC) supported by a partnership with ESHRE and the American Society for Reproductive Medicine. Guideline development group members did not receive payment. Travel expenses were covered by the sponsoring organizations. Disclosures of conflicts of interest were declared at the outset and updated throughout the guideline process, aligned with NHMRC guideline processes. Full details of conflicts declared across the guideline development groups are available at https://www.monash.edu/medicine/sphpm/mchri/pcos/guideline in the Register of disclosures of interest. Of named authors, Dr Costello has declared shares in Virtus Health and past sponsorship from Merck Serono for conference presentations. Prof. Laven declared grants from Ferring, Euroscreen and personal fees from Ferring, Euroscreen, Danone and Titus Healthcare. Prof. Norman has declared a minor shareholder interest in an IVF unit. The remaining authors have no conflicts of interest to declare. The guideline was peer reviewed by special interest groups across our partner and collaborating societies and consumer organizations, was independently assessed against AGREE-II criteria, and underwent methodological review. This guideline was approved by all members of the guideline development groups and was submitted for final approval by the NHMRC.

CONTEXT: Physical activity can improve cognitive and mental health, but the underlying mechanisms have not been established. OBJECTIVE: To present a conceptual model explaining the mechanisms for the effect of physical activity on cognitive and mental health in young people and to conduct a systematic review of the evidence. DATA SOURCES: Six electronic databases (PubMed, PsycINFO, SCOPUS, Ovid Medline, SportDiscus, and Embase) were used. STUDY SELECTION: School-, home-, or community-based physical activity intervention or laboratory-based exercise interventions were assessed. Studies were eligible if they reported statistical analyses of changes in the following: (1) cognition or mental health; and (2) neurobiological, psychosocial, and behavioral mechanisms. DATA EXTRACTION: Data relating to methods, assessment period, participant characteristics, intervention type, setting, and facilitator/delivery were extracted. RESULTS: Twenty-five articles reporting results from 22 studies were included. Mechanisms studied were neurobiological (6 studies), psychosocial (18 studies), and behavioral (2 studies). Significant changes in at least 1 potential neurobiological mechanism were reported in 5 studies, and significant effects for at least 1 cognitive outcome were also found in 5 studies. One of 2 studies reported a significant effect for self-regulation, but neither study reported a significant impact on mental health. LIMITATIONS: Small number of studies and high levels of study heterogeneity. CONCLUSIONS: The strongest evidence was found for improvements in physical self-perceptions, which accompanied enhanced self-esteem in the majority of studies measuring these outcomes. Few studies examined neurobiological and behavioral mechanisms, and we were unable to draw conclusions regarding their role in enhancing cognitive and mental health.

Much of the extant research into why companies disclose environmental information in the annual report indicates that legitimacy theory is one of the more probable explanations for the increase in environmental disclosures since the early 1980s. Legitimacy theory is based on the idea that in order to continue operating successfully, corporations must act within the bounds of what society identifies as socially acceptable behaviour. The purpose of the practical research undertaken and reported in this paper is to extend the applicability and predictive power of legitimacy theory by investigating to what extent annual report disclosures are interrelated to: attempts to gain, maintain and repair legitimacy; and the choice of specific legitimation tactics. The quasi‐experimental method adopted utilised semi‐structured interviews with senior personnel from three large Australian public companies. The findings indicated support for legitimacy theory as an explanatory factor for environmental disclosures. Moreover, findings about the likelihood of specific micro‐legitimation tactics being used in response to legitimacy threatening environmental issues/events, and dependent on whether the purpose of the response is designed to gain, maintain or repair legitimacy, are reported.

Students in secondary and tertiary education settings face a wide range of ongoing stressors related to academic demands. Previous research indicates that academic-related stress can reduce academic achievement, decrease motivation and increase the risk of school dropout. The longer-term impacts, which include reduced likelihood of sustainable employment, cost Governments billions of dollars each year. This narrative review presents the most recent research concerning the impact of academic-related stress, including discussion of the impact on students’ learning capacity and academic performance, mental health problems, such as depression and anxiety, sleep disturbances and substance use.

The fluorescence intensity ratio technique for optical fiber-based point temperature sensing is reviewed, including the materials suitable for this technique. The temperature dependence of the fluorescence intensity ratio has been studied using thermally coupled energy levels in seven different rare earth ions doped into a variety of glasses and crystals. Sensor prototypes developed using Pr3+:ZBLANP, Nd3+-doped silica fiber and Yb3+-doped silica fiber as the sensing material have been used to measure temperatures covering the range of approximately −50 to 600 °C with a resolution of the order of 1 °C.

The side-effects and long-term sequelae of anti-cancer chemotherapy remain a major source of concern for both patients and clinicians despite the improved efficacy and enhanced survival offered by modern treatments. Current drugs or other approaches to counteract chemotherapyinduced adverse effects are often incompletely effective, frequently do not address potential longerterm sequelae or may even induce other side-effects which only add to patient discomfort. New approaches to improve tolerance and reduce sequelae of cancer chemotherapy are urgently needed and the present Research Topic focuses on this issue and highlights several areas of progress.

A number of health benefits have been claimed for probiotic bacteria such as Lactobacillus acidophilus, Bifidobacterium spp., and Lactobacillus casei. Because of the potential health benefits, these organisms are increasingly incorporated into dairy foods. However, studies have shown low viability of probiotics in market preparations. In order to assess viability of probiotic bacteria, it is important to have a working method for selective enumeration of these probiotic bacteria. Viability of probiotic bacteria is important in order to provide health benefits. Viability of probiotic bacteria can be improved by appropriate selection of acid and bile resistant strains, use of oxygen impermeable containers, two-step fermentation, micro-encapsulation, stress adaptation, incorporation of micronutrients such as peptides and amino acids and by sonication of yogurt bacteria. This review will cover selective enumeration and survival of probiotic bacteria in dairy foods.

This article presents a state-of-the-art review of the applications of Artificial Intelligence (AI), Machine Learning (ML), and Deep Learning (DL) in building and construction industry 4.0 in the facets of architectural design and visualization; material design and optimization; structural design and analysis; offsite manufacturing and automation; construction management, progress monitoring, and safety; smart operation, building management and health monitoring; and durability, life cycle analysis, and circular economy. This paper presents a unique perspective on applications of AI/DL/ML in these domains for the complete building lifecycle, from conceptual stage, design stage, construction stage, operational and maintenance stage until the end of life. Furthermore, data collection strategies using smart vision and sensors, data cleaning methods (post-processing), data storage for developing these models are discussed, and the challenges in model development and strategies to overcome these challenges are elaborated. Future trends in these domains and possible research avenues are also presented.

Salinization, a widespread threat to the structure and ecological functioning of inland and coastal wetlands, is currently occurring at an unprecedented rate and geographic scale. The causes of salinization are diverse and include alterations to freshwater flows, land‐clearance, irrigation, disposal of wastewater effluent, sea level rise, storm surges, and applications of de‐icing salts. Climate change and anthropogenic modifications to the hydrologic cycle are expected to further increase the extent and severity of wetland salinization. Salinization alters the fundamental physicochemical nature of the soil‐water environment, increasing ionic concentrations and altering chemical equilibria and mineral solubility. Increased concentrations of solutes, especially sulfate, alter the biogeochemical cycling of major elements including carbon, nitrogen, phosphorus, sulfur, iron, and silica. The effects of salinization on wetland biogeochemistry typically include decreased inorganic nitrogen removal (with implications for water quality and climate regulation), decreased carbon storage (with implications for climate regulation and wetland accretion), and increased generation of toxic sulfides (with implications for nutrient cycling and the health/functioning of wetland biota). Indeed, increased salt and sulfide concentrations induce physiological stress in wetland biota and ultimately can result in large shifts in wetland communities and their associated ecosystem functions. The productivity and composition of freshwater species assemblages will be highly altered, and there is a high potential for the disruption of existing interspecific interactions. Although there is a wealth of information on how salinization impacts individual ecosystem components, relatively few studies have addressed the complex and often non‐linear feedbacks that determine ecosystem‐scale responses or considered how wetland salinization will affect landscape‐level processes. Although the salinization of wetlands may be unavoidable in many cases, these systems may also prove to be a fertile testing ground for broader ecological theories including (but not limited to): investigations into alternative stable states and tipping points, trophic cascades, disturbance‐recovery processes, and the role of historical events and landscape context in driving community response to disturbance.

ABSTRACT Manuscript Type: Empirical Research Question/Issue: This paper investigates the relationship between internal governance structures and financial performance of Indian companies. The effectiveness of boards of directors, including board composition, board size, and aspects of board leadership including duality and board busyness are addressed in the Indian context using two theories of corporate governance: agency theory and resource dependency theory. Research Findings/Insights: The study used a sample of top Indian companies taking into account the endogeneity of the relationships among corporate governance, corporate performance, and corporate capital structure. The study provides some support for aspects of agency theory as a greater proportion of outside directors on boards were associated with improved firm performance. The notion of separating leadership roles in a manner consistent with agency theory was not supported. For instance, the notion that powerful CEOs (duality role, CEO being the promoter, and CEO being the only board manager) have a detrimental effect on performance was not supported. There was some support for resource dependency theory. The findings suggest that larger board size has a positive impact on performance thus supporting the view that greater exposure to the external environment improves access to various resources and thus positively impacts on performance. The study however failed to support the resource dependency theory in terms of the association between frequency of board meetings and performance. Similarly the results showed that outside directors with multiple appointments appeared to have a negative effect on performance, suggesting that “busyness” did not add value in terms of networks and enhancement of resource accessibility. Theoretical/Academic Implications: The two theories of corporate governance, namely agency and resource dependence theory, were each only partially supported, by the findings of this study. The findings add further to the view that no single theory explains the nexus between corporate governance and performance. Practitioner/Policy Implications: This study demonstrates that corporate governance measures utilized in developed economies related to boards of directors have some synergies and relevance to emerging economies, such as India. However, the nature of business structures in India, for example the large number of family businesses, may limit the generalizability of the findings and signals the need for further investigation of these businesses. The evidence related to multiple appointments of directors suggests that there may be support for restricting the number of directorships held by any one individual in emerging economies, given that the “busyness” of directors was negatively associated with firm performance.

BACKGROUND: The promotion of active and healthy ageing is becoming increasingly important as the population ages. Physical activity (PA) significantly reduces all-cause mortality and contributes to the prevention of many chronic illnesses. However, the proportion of people globally who are active enough to gain these health benefits is low and decreases with age. Social support (SS) is a social determinant of health that may improve PA in older adults, but the association has not been systematically reviewed. This review had three aims: 1) Systematically review and summarise studies examining the association between SS, or loneliness, and PA in older adults; 2) clarify if specific types of SS are positively associated with PA; and 3) investigate whether the association between SS and PA differs between PA domains. METHODS: Quantitative studies examining a relationship between SS, or loneliness, and PA levels in healthy, older adults over 60 were identified using MEDLINE, PSYCInfo, SportDiscus, CINAHL and PubMed, and through reference lists of included studies. Quality of these studies was rated. RESULTS: This review included 27 papers, of which 22 were cross sectional studies, three were prospective/longitudinal and two were intervention studies. Overall, the study quality was moderate. Four articles examined the relation of PA with general SS, 17 with SS specific to PA (SSPA), and six with loneliness. The results suggest that there is a positive association between SSPA and PA levels in older adults, especially when it comes from family members. No clear associations were identified between general SS, SSPA from friends, or loneliness and PA levels. When measured separately, leisure time PA (LTPA) was associated with SS in a greater percentage of studies than when a number of PA domains were measured together. CONCLUSIONS: The evidence surrounding the relationship between SS, or loneliness, and PA in older adults suggests that people with greater SS for PA are more likely to do LTPA, especially when the SS comes from family members. However, high variability in measurement methods used to assess both SS and PA in included studies made it difficult to compare studies.

ABSTRACT: In response to the dynamic changes in current consumer demand and market trends, the area of Active Packaging (AP) is becoming increasingly significant. Principal AP systems include those that involve oxygen scavenging, moisture absorption and control, carbon dioxide and ethanol generation, and antimicrobial (AM) migrating and nonmigrating systems. Of these active packaging systems, the AM version is of great importance. This article reviews: (1) the different categories of AP concepts with particular regard to the activity of AM packaging and its effects on food products, (2) the development of AM and AP materials, and (3) the current and future applications of AM packaging.

Schoenfeld, BJ, Grgic, J, Ogborn, D, and Krieger, JW. Strength and hypertrophy adaptations between low- vs. high-load resistance training: a systematic review and meta-analysis. J Strength Cond Res 31(12): 3508-3523, 2017-The purpose of this article was to conduct a systematic review of the current body of literature and a meta-analysis to compare changes in strength and hypertrophy between low- vs. high-load resistance training protocols. Searches of PubMed/MEDLINE, Cochrane Library, and Scopus were conducted for studies that met the following criteria: (a) an experimental trial involving both low-load training [≤60% 1 repetition maximum (1RM)] and high-load training (>60% 1RM); (b) with all sets in the training protocols being performed to momentary muscular failure; (c) at least one method of estimating changes in muscle mass or dynamic, isometric, or isokinetic strength was used; (d) the training protocol lasted for a minimum of 6 weeks; (e) the study involved participants with no known medical conditions or injuries impairing training capacity. A total of 21 studies were ultimately included for analysis. Gains in 1RM strength were significantly greater in favor of high- vs. low-load training, whereas no significant differences were found for isometric strength between conditions. Changes in measures of muscle hypertrophy were similar between conditions. The findings indicate that maximal strength benefits are obtained from the use of heavy loads while muscle hypertrophy can be equally achieved across a spectrum of loading ranges.

There is a direct relationship between chronically elevated cholesterol levels (dyslipidaemia) and coronary heart disease. A reduction in total cholesterol is considered the gold standard in preventative cardiovascular medicine. Exercise has been shown to have positive impacts on the pathogenesis, symptomatology and physical fitness of individuals with dyslipidaemia, and to reduce cholesterol levels. The optimal mode, frequency, intensity and duration of exercise for improvement of cholesterol levels are, however, yet to be identified. This review assesses the evidence from 13 published investigations and two review articles that have addressed the effects of aerobic exercise, resistance training and combined aerobic and resistance training on cholesterol levels and the lipid profile. The data included in this review confirm the beneficial effects of regular activity on cholesterol levels and describe the impacts of differing volumes and intensities of exercise upon different types of cholesterol. Evidence-based exercise recommendations are presented, aimed at facilitating the prescription and delivery of interventions in order to optimize cholesterol levels.

Foot plantar pressure is the pressure field that acts between the foot and the support surface during everyday locomotor activities. Information derived from such pressure measures is important in gait and posture research for diagnosing lower limb problems, footwear design, sport biomechanics, injury prevention and other applications. This paper reviews foot plantar sensors characteristics as reported in the literature in addition to foot plantar pressure measurement systems applied to a variety of research problems. Strengths and limitations of current systems are discussed and a wireless foot plantar pressure system is proposed suitable for measuring high pressure distributions under the foot with high accuracy and reliability. The novel system is based on highly linear pressure sensors with no hysteresis.