Model adaptive phase space reconstruction.

Phase space reconstruction (PSR) methods allow for the analysis of low-dimensional data with methods from dynamical systems theory, but their application to prediction models, such as those from machine learning (ML), is limited. Therefore, we here present a model adaptive phase space reconstruction (MAPSR) method that unifies the process of PSR with the modeling of the dynamical system. MAPSR is a differentiable PSR based on time-delay embedding and enables ML methods for modeling. The quality of the reconstruction is evaluated by the prediction loss. The discrete-time signal is converted into a continuous-time signal to achieve a loss function, which is differentiable with respect to the embedding delays. The delay vector, which stores all potential embedding delays, is updated along with the trainable parameters of the model to minimize prediction loss. Thus, MAPSR does not rely on any threshold or statistical criterion for determining the dimension and the set of delay values for the embedding process. We apply the MAPSR method to uni- and multivariate time series stemming from chaotic dynamical systems and a turbulent combustor. We find that for the Lorenz system, the model trained with the MAPSR method is able to predict chaotic time series for nearly seven to eight Lyapunov time scales, which is found to be much better compared to other PSR methods [AMI-FNN (average mutual information-false nearest neighbor) and PECUZAL (Pecora-Uzal) methods]. For the univariate time series from the turbulent combustor, the long-term cumulative prediction error of the MAPSR method for the regime of chaos stays between other methods, and for the regime of intermittency, MAPSR outperforms other PSR methods.

Consultations With Muslims From Minoritised Ethnic Communities Living in Deprived Areas: Identifying Inequities in Mental Health Care and Support.

BACKGROUND: Limited research concerning existing inequities in mental health care and support services in the United Kingdom captures perceptions and lived experiences of the significantly underrepresented Muslim population. METHODS: Underpinned by social constructivist theory, we used consultation to facilitate public and patient involvement and engagement (PPIE) to identify inequities in mental health care and support experienced by Muslims from minoritised ethnic communities living in deprived areas in Liverpool, UK. The rationale was to (a) better inform standards and policies in healthcare and (b) provide a psychologically safe space to members of the Muslim community to share perceptions and experiences of mental health care and support services. To ensure trustworthiness of the data, member checking was adopted. This paper describes the procedure to achieving this consultation, including our recruitment strategy, data collection and analysis as well as key findings. FINDINGS: Twenty-seven consultees attended the women's consultation and eight consultees attended the men's consultation. Consultees were from Yemeni, Somali, Sudanese, Egyptian, Algerian, Pakistani and Moroccan communities and share the Islamic faith. Four key interlinked themes were identified from consultees' narratives: (1) broken cycle of trust; (2) an overmedicalised model of care; (3) community mental health prevention initiatives; and (4) culturally conscious training and education. CONCLUSIONS: The Muslim population has identified numerous barriers to accessing mental health support and there is a need to resource activities that would aid deeper understanding of mental health support needs through continuous and meaningful community initiatives. This would afford mental health practitioners and organisations opportunities for developing realistic anti-racism strategies, effectively adopting social prescription, strengthening partnerships and collaborations aimed at supporting delivery of evidence-based mental health care provisions to tackle mental health inequities. PATIENT AND PUBLIC INVOLVEMENT: This paper reports on the involvement and engagement of Muslims from minoritised ethnic communities living in the Liverpool city region.

Targeting cyclin-dependent kinase 2 CDK2: Insights from molecular docking and dynamics simulation - A systematic computational approach to discover novel cancer therapeutics.

Global public health is confronted with significant challenges due to the prevalence of cancer and the emergence of treatment resistance. This work focuses on the identification of cyclin-dependent kinase 2 (CDK2) through a systematic computational approach to discover novel cancer therapeutics. A ligand-based pharmacophore model was initially developed using a training set of seven potent CDK2 inhibitors. The obtained most robust model was characterized by three features: one donor (|Don|) and two acceptors (|Acc|). Screening this model against the ZINC database resulted in identifying 108 hits, which underwent further molecular docking studies. The docking results indicated binding affinity, with energy values ranging from -6.59 kcal mol⁻¹ to -7.40 kcal mol⁻¹ compared to the standard Roscovitine. The top 10 compounds (Z1-Z10) selected from the docking data were further screened for ADMET profiling, ensuring their compliance with pharmacokinetic and toxicological criteria. The top 3 compounds (Z1-Z3) chosen from the docking were subjected to Density Functional Theory (DFT) studies. They revealed significant variations in electronic properties, providing insights into the reactivity, stability, and polarity of these compounds. Molecular dynamics simulations confirmed the stability of the ligand-protein complexes, with acceptable RMSD and RMSF values. Specifically, compound Z1 demonstrated stability, around 2.4 Å, and maintained throughout the 100 ns simulation period with minimal conformational changes, stable RMSD, and consistent protein-ligand interactions.

The model of access to speech-language pathology services.

PURPOSE: Within Australia, some families face challenges in accessing paediatric speech-language pathology services. This research sought to investigate the factors that impact access to paediatric speech-language pathology services within Western Australia. METHOD: Researchers used constructivist grounded theory to investigate the construct of access, as experienced and perceived by service decision-makers, namely caregivers of children with communication needs and speech-language pathologists who provide communication services. Eleven speech-language pathologists and 16 caregivers took part in 32 semi-structured in-depth interviews. Researchers used layers of coding of interviews transcripts and the constant comparative method to investigate data. RESULT: Findings outline the factors that impact access to speech-language pathology services, as organised into the seven categories of the Model of Access to Speech-Language Pathology Services (MASPS). The categories and properties of this model are grounded within experiences and perspectives that participants contributed to the dataset. CONCLUSION: MASPS provides a theoretical structure that has been constructed using inductive and abductive reasoning. This model can be used by service designers and decision-makers to reflect upon and improve experiences of service for a range of consumers. MASPS can also be used as a basis for further investigation into aspects of service access.

Navigating Conflicting Ideals of Masculinity: A Qualitative Study of the Experiences of Male Partners of Women with Vulvodynia.

Vulvodynia, a long-term genital pain disorder with a high lifetime prevalence, profoundly impacts both the affected women and their partners. However, the experiences of these partners have been under-researched. Using Braun and Clarke's thematic analysis, this qualitative study explored the experiences of male partners of women with vulvodynia. In individual interviews with seven men (20-32 years), four themes were identified: "Trying to be a good and caring partner," "Fear of sexual and emotional rejection," "Feelings of insecurity and being misled," and "Keeping up the façade." Despite efforts to support their partners, the men often faced rejection, leading to insecurities about their attractiveness, the relationship's future, and their ability to conform to social expectations. They coped by concealing insecurities from their partners and overemphasizing traditional masculinity among peers. We discuss these results using sexual script theory, suggesting that gendered sexual scripts play a significant role in relationships with vulvodynia, with prevailing cultural assumptions regarding masculinity challenging men's ability to be simultaneously caring and sexual. As a result, the men found themselves negotiating two contrasting ideals associated with masculine behavior: those of good caregiver and assertive, virile sexual partner. Our research suggests that male partners of women with vulvodynia tend to be left alone to deal with the resulting ambivalence and distress. Supporting these men could benefit both parties in managing vulvodynia.

Stereodivergent Total Synthesis of Tacaman Alkaloids.

This paper describes a concise, asymmetric and stereodivergent total synthesis of tacaman alkaloids. A key step in this synthesis is the biocatalytic Baeyer-Villiger oxidation of cyclohexanone, which was developed to produce seven-membered lactones and establish the required stereochemistry at the C14 position (92% yield, 99% ee, 500 mg scale). Cis- and trans-tetracyclic indoloquinolizidine scaffolds were rapidly synthesized through an acid-triggered, tunable acyl-Pictet-Spengler type cyclization cascade, serving as the pivotal reaction for building the alkaloid skeleton. Computational results revealed that hydrogen bonding was crucial in stabilizing intermediates and inducing different addition reactions during the acyl-Pictet-Spengler cyclization cascade. By strategically using these two reactions and the late-stage diversification of the functionalized indoloquinolizidine core, the asymmetric total syntheses of eight tacaman alkaloids were achieved. This study may potentially advance research related to the medicinal chemistry of tacaman alkaloids.

Access to personalised dementia care planning in primary care: a mixed methods evaluation of the PriDem intervention.

OBJECTIVES: Provision of personalised care planning is a national priority for people with dementia. Research suggests a lack of quality and consistency of care plans and reviews. The PriDem model of care was developed to deliver feasible and acceptable primary care-based postdiagnostic dementia care. We aimed to increase the adoption of personalised care planning for people with dementia, exploring implementation facilitators and barriers. DESIGN: Mixed-method feasibility and implementation study. SETTING: Seven general practices from four primary care networks (PCNs) in the Northeast and Southeast of England. PARTICIPANTS: A medical records audit collected data on 179 community-dwelling people with dementia preintervention, and 215 during the intervention year. The qualitative study recruited 26 health and social care professionals, 14 people with dementia and 16 carers linked to participating practices. INTERVENTION: Clinical dementia leads (CDL) delivered a 12-month, systems-level intervention in participating PCNs, to develop care systems, build staff capacity and capability, and deliver tailored care and support to people with dementia and their carers. PRIMARY AND SECONDARY OUTCOME MEASURES: Adoption of personalised care planning was assessed through a preintervention and postintervention audit of medical records. Implementation barriers and facilitators were explored through semistructured qualitative interviews and non-participant observation, analysed using codebook thematic analysis informed by Normalisation Process Theory. RESULTS: The proportion of personalised care plans increased from 37.4% (95% CI 30.3% to 44.5%) preintervention to 64.7% (95% CI 58.3% to 71.0%) in the intervention year. Qualitative findings suggest that the flexible nature of the PriDem intervention enabled staff to overcome contextual barriers through harnessing the skills of the wider multidisciplinary team, delivering increasingly holistic care to patients. CONCLUSIONS: Meaningful personalised care planning can be achieved through a team-based approach. Although improved guidelines for care planning are required, commissioners should consider the benefits of a CDL-led approach. TRIAL REGISTRATION NUMBER: ISRCTN11677384.

Impact of COVID-19 Vaccination on In Vitro Fertilization Outcomes: A Systematic Review.

COVID-19 vaccination, especially vaccines that mimic the structure of the COVID-19 virus (mRNA vaccines), may be wrongly assumed to be disrupting factors affecting in vitro fertilization (IVF) outcome. This study aims to evaluate any significant impact of COVID-19 vaccination in women undergoing IVF to improve vaccine compliance and promote COVID-19 eradication. This was a systematic review study. We searched studies published between 2020 and 2022 using databases such as PubMed, Cochrane, PMC, and CINAHL. Selected studies were carefully analyzed to review the impact of the COVID-19 vaccine on IVF outcomes. Seven retrospective and prospective cohort studies, which involved 3232 female patients undergoing IVF, who also received full doses of COVID-19 vaccinations (mRNA), were included. All studies in the present review showed that despite presenting anti-SARS-CoV-2 antibodies after vaccination, there were no significant differences in IVF outcomes, implantation rates, and pregnancy rates. Contrary to the theory that presumed cross-reactivity between anti- SARS-CoV-2 antibodies and the human syncytin-1 protein could affect syncytiotrophoblast formation and embryo implantation. The present review concluded that COVID-19 vaccination does not result in any detrimental effects on IVF outcomes and is safe for women undergoing IVF treatment. The results of our study are important to tackle misinformation regarding COVID-19 vaccination and infertility that may cause vaccine hesitancy in women of reproductive age.

Investigating the Potential of 2-Ethylbutyl-(Phenoxy)phosphoryl-D-Alaninate Against RNA-Dependent RNA Polymerase (RdRp) of SARS-CoV-2.

There was an emergency call globally when COVID-19 was detected in December 2019. The SARS-CoV-2 virus, a modified virus, is what causes this contagious disease. Although research is being conducted throughout the world, the main target is still to find the promising candidate to target RNA-dependent RNA polymerase (RdRp) to provide possible drug against COVID-19. Aim of this work is to find a molecule to inhibit the translational process of viral protein synthesis. Density Functional Theory calculations revealed information about the formation of the desired ligand (RD). Molecular docking of RD with RdRp was performed and compared with some reported molecules and the data revealed that RD had the best docking score with RdRp (-6.7 kcal/mol). Further, molecular dynamics (MD) simulations of RD with RdRp of SARS-CoV-2 revealed the formation of stable complex with a maximum number of seven hydrogen bonds. Root mean square deviations values are in acceptable range and root mean square fluctuations has less fluctuation indicate stable complex formation. Further, based on MM-GBSA calculation, RD formed a stable complex with RdRp of nCoV with ΔG° of -12.28 kcal·mol-1.

Computational insights into phthalate ester-linked VOCs: A density functional theory (DFT)-based approach for chemical ionization mass spectrometry (CI-MS) analysis.

RATIONALE: The presence of volatile organic compounds (VOCs), notably diethyl phthalate, dimethyl phthalate, di­n­butyl phthalate, di(2­ethylhexyl) phthalate, and similar compounds in soft drinks, raises significant concerns due to their known or potential adverse health effects. Monitoring these compounds is imperative to comprehend their implications on human health and the overall quality of soft drinks. Chemical ionization mass spectrometry (CI­MS) techniques emerge as powerful tools for VOC quantification in soft drinks, offering fast analysis times, high detection sensitivity, real­time analysis capabilities, and versatility across various scientific fields. METHODS: Achieving absolute quantification of VOCs using proton transfer reaction mass spectrometry (PTR­MS) presents challenges, with individual VOC calibration proving labor intensive. Theoretical approaches pioneered by Su and colleagues, including density functional theory (DFT), offer avenues for approximating VOC concentrations and understanding ion­molecule reactions. Specifically, DFT method B3LYP/6­311++G(d, p) computes molecular parameters like dipole moment, polarizability, proton affinity, and ionization energy for large phthalate esters. Rate constants of ion­molecule reactions are determined using the parametrized trajectory method under varying E/N and temperature conditions. RESULTS: The analysis of computed parameters across seven complex molecules reveals notable findings. Bis(2­methoxyethyl) phthalate, for instance, exhibits a superior dipole moment, suggesting intensified electrostatic interactions with ions and heightened rate constants. The increased proton affinity observed in certain molecules renders them suitable for specific ionization methods. Furthermore, enthalpy change and free energy computations affirm the reactivity of ions with phthalate esters, with distinct variations noted in rate constants based on dipole moment and polarizability. CONCLUSIONS: In conclusion, the parametrized trajectory method, coupled with computational analysis of molecular parameters, offers a means to compute rate constants for ion­molecule reactions, enabling determination of VOC concentrations in soft drinks without external calibration standards in PTR­MS analyses. The observed variations in rate constants with temperature and reagent ions align with collision theory principles and existing literature findings, underscoring the utility of these approaches in VOC identification and quantification using PTR­MS.

Ion association behaviors in the initial stage of calcium carbonate formation: An ab initio study.

In this work, we performed static density functional theory calculations and ab initio metadynamics simulations to systematically investigate the association mechanisms and dynamic structures of four kinds of ion pairs that could be formed before the nucleation of CaCO3. For Ca2+-HCO3- and Ca2+-CO32- pairs, the arrangement of ligands around Ca2+ evolves between the six-coordinated octahedral structure and the seven-coordinated pentagonal bipyramidal structure. The formation of ion pairs follows an associative ligand substitution mechanism. Compared with HCO3-, CO32- exhibits a stronger affinity to Ca2+, leading to the formation of a more stable precursor phase in the prenucleation stage, which promotes the subsequent CaCO3 nucleation. In alkaline environments, excessive OH- ions decrease the coordination preference of Ca2+. In this case, the formation of Ca(OH)+-CO32- and Ca(OH)2-CO32- pairs favors the dissociative ligand substitution mechanism. The inhibiting effects of OH- ion on the CaCO3 association can be interpreted from two aspects, i.e., (1) OH- neutralizes positive charges on Ca2+, decreases the electrostatic interactions between Ca2+ and CO32-, and thus hinders the formation of the CaCO3 monomer, and (2) OH- decreases the capacity of Ca2+ for accommodating O, making it easier to separate Ca2+ and CO32- ions. Our findings on the ion association behaviors in the initial stage of CaCO3 formation not only help scientists evaluate the impact of ocean acidification on biomineralization but also provide theoretical support for the discovery and development of more effective approaches to manage undesirable scaling issues.

Hyperfine interactions for small systems including transition-metal elements using self-interaction corrected density-functional theory.

The interactions between the electronic magnetic moment and the nuclear spin moment, i.e., magnetic hyperfine (HF) interactions, play an important role in understanding electronic properties of magnetic systems and in realizing platforms for quantum information science applications. We investigate the HF interactions for atomic systems and small molecules, including Ti or Mn, by using Fermi-Löwdin orbital (FLO) based self-interaction corrected (SIC) density-functional theory. We calculate the Fermi contact (FC) and spin-dipole terms for the systems within the local density approximation (LDA) in the FLO-SIC method and compare them with the corresponding values without SIC within the LDA and generalized-gradient approximation (GGA), as well as experimental data. For the moderately heavy atomic systems (atomic number Z ≤ 25), we find that the mean absolute error of the FLO-SIC FC term is about 27 MHz (percentage error is 6.4%), while that of the LDA and GGA results is almost double that. Therefore, in this case, the FLO-SIC results are in better agreement with the experimental data. For the non-transition-metal molecules, the FLO-SIC FC term has the mean absolute error of 68 MHz, which is comparable to both the LDA and GGA results without SIC. For the seven transition-metal-based molecules, the FLO-SIC mean absolute error is 59 MHz, whereas the corresponding LDA and GGA errors are 101 and 82 MHz, respectively. Therefore, for the transition-metal-based molecules, the FLO-SIC FC term agrees better with experiment than the LDA and GGA results. We observe that the FC term from the FLO-SIC calculation is not necessarily larger than that from the LDA or GGA for all the considered systems due to the core spin polarization, in contrast to the expectation that SIC would increase the spin density near atomic nuclei, leading to larger FC terms.

The design elements of outpatient geriatric rehabilitation from patient, healthcare professional, and organizational perspective; a qualitative study.

PURPOSE: To gain a rich understanding of the experiences and opinions of patients, healthcare professionals, and policymakers regarding the design of OGR with structure, process, environment, and outcome components. METHODS: Qualitative research based on the constructive grounded theory approach is performed. Semi-structured interviews were conducted with patients who received OGR (n = 13), two focus groups with healthcare professionals (n = 13), and one focus group with policymakers (n = 4). The Post-acute Care Rehabilitation quality framework was used as a theoretical background in all research steps. RESULTS: The data analysis of all perspectives resulted in seven themes: the outcome of OGR focuses on the patient's independence and regaining control over their functioning at home. Essential process elements are a patient-oriented network, a well-coordinated dedicated team at home, and blended eHealth applications. Additionally, closer cooperation in integrated care and refinement regarding financial, time-management, and technological challenges is needed with implementation into a permanent structure. All steps should be influenced by the stimulating aspect of the physical and social rehabilitation environment. CONCLUSION: The three perspectives generally complement each other to regain patients' quality of life and autonomy. This study demonstrates an overview of the building blocks that can be used in developing and designing an OGR trajectory.

There's a growing preference for providing geriatric rehabilitation in an outpatient setting at the patients' home (called outpatient geriatric rehabilitation), but little is known about the content, efficiency, and quality assurance of outpatient geriatric rehabilitation.The key elements for the outpatient geriatric rehabilitation framework consist of a specialized geriatric rehabilitation dedicated multidisciplinary team, patient-centered blended eHealth applications, collaboration with integrated care, especially in community care nursing, and physical and social rehabilitation environments.The outpatient geriatric rehabilitation design framework, which emerged from the thematic analysis, offers valuable insights, and can support healthcare professionals and policymakers to establish an effective rehabilitation pathway.

Perceived competence and related factors affecting the development of the clinical competence of nursing students at two university sites in Namibia: a cross-sectional study.

BACKGROUND: Ensuring that nursing students graduate with the required clinical competence in nursing is a global challenge. To address this challenge, several studies have looked at various aspects of competency and competency development, however there is scanty evidence on factors affecting development of clinical competency in nursing students. Therefore the, purpose of this study was to investigate nurses' perceived competence and related factors affecting the development of clinical competence of nursing students at two university sites in Namibia. METHODS: A cross-sectional design was utilised. Simple random sampling was applied and 272 nursing students at two university campuses in Namibia were selected. An online questionnaire was used. Data were collected between April and May, 2022, over a period of six weeks, and were analysed using Statistical Package of Social Sciences (SPSS) version 27. Chi-square and Spearman correlations were used to assess the associations and correlations, respectively, among the variables. Logistic regression was used to assess the factors associated with the development of clinical competence using a p-value < 0.05 confidence interval. RESULTS: Forty-seven percent (47%) of the students were found to be competent while more than half (53%) were not. A Chi-square test found a statistically significant difference between students studying at different campuses and between different year levels (p = < .05). A regression analysis showed that nursing educators' competence (ß = .128; p = .36) had a positive influence on nursing students' competence levels, unlike the mode of learning (ß = -.140; p = .013), which negatively predicted the development of clinical competence. No significant relationship was found between the development of clinical competence and teaching approaches, assessment, feedback, constructive alignment, theory-practice gap and reflective practice (p = ˃.05). CONCLUSION: Educator's competence levels and the mode of learning were the two major factors that were more likely to influence the development of clinical competence among nursing students. Therefore, it is recommended that nursing training institutions prioritise the development of educators' competence and apply various modes of learning to enhance development of nursing students' competence.

Intersectoral collaboration for supporting the health and wellbeing of Aboriginal families and children in out-of-home care: perspectives from Western Australian Aboriginal Community Controlled Health Organisations.

Introduction: Western Australia has one of the highest rates of Aboriginal children entering out-of-home care in Australia. Kinship care is the preferred culturally safe out-of-home care option for Aboriginal children, yet all jurisdictions, including Western Australia, are far from meeting best-practice national standards. Intersectoral collaboration is a key primary healthcare principle and internationally recognized for improving health systems and outcomes. This paper presents findings from a qualitative research project investigating Aboriginal primary healthcare workers' experiences of intersectoral collaboration challenges and strengthening opportunities. Methods: Constructivist grounded theory guided this research involving 55 semi-structured interviews and four focus group discussions with Aboriginal primary healthcare workers. The research was guided by Indigenous methodologies and led by Indigenous researchers Participants were recruited from seven Aboriginal Community Controlled Health Organisations located across Perth metro, Pilbara, Midwest/Gascoyne and Southwest regions in Western Australia. Results: Key themes identified around intersectoral collaboration challenges were communication, including information sharing and interagency meetings, and the relationship with the government sector, including trust and the importance of the perception of Aboriginal health service independence. Key themes around strengthening areas to improve intersectoral collaboration included strengthening service resourcing and coverage, including the availability of services, and addressing high program turnover. The need for a shift in approach, including more emphasis on Aboriginal-led care and aligning approaches between sectors, was another area for strengthening. Discussion: This study addresses a significant research gap concerning out-of-home care, kinship care, and intersectoral collaboration in an Australian Aboriginal context. Findings highlighted the need to review the out-of-home and kinship models of care to strengthen the system, including creating more formal and structured modes of collaborating and better resourcing family support and kinship care.

Perceived responsiveness in suicidal ideation: An experience sampling study in psychiatric patients.

INTRODUCTION: Perceived responsiveness, or the extent to which one feels understood, validated and cared for by close others, plays a crucial role in people's well-being. Can this interpersonal process also protect people at risk? We assessed whether fluctuations in suicidal ideation were associated with fluctuations in the degree of perceived responsiveness that psychiatric patients (admitted in the context of suicide or indicating suicidal ideation) experienced in daily interactions immediately after discharge. METHODS: Fifty-seven patients reported on suicidal ideation (5 times a day) and perceived responsiveness (daily) for four consecutive weeks. The effects of established risk factors-thwarted belongingness, perceived burdensomeness, and hopelessness-were assessed as well. RESULTS: The more patients felt that close others had been responsive to them, the less suicidal ideation they reported. At low levels of thwarted belongingness, perceived burdensomeness, or hopelessness, perceived responsiveness seemed to play a protective role, negatively co-occurring with suicidal ideation. When thwarted belongingness, perceived burdensomeness, and hopelessness were high, perceived responsiveness did not have an effect. CONCLUSION: Perceived responsiveness could be a protective factor for suicidal ideation for people at risk only when they are experiencing low levels of negative perceptions. When experiencing highly negative perceptions, however, perceived responsiveness seems to matter less.

Quantum synergy in peptide folding: A comparative study of CVaR-variational quantum eigensolver and molecular dynamics simulation.

One of the technological fields that is developing the fastest is quantum computing in biology. One of the main problems is protein folding, which calls for precise, effective algorithms with fast computing times. Mapping the least energy conformation state of proteins with disordered areas requires enormous computing resources. The current study uses quantum algorithms, such as the Variational Quantum Eigensolver (VQE), to estimate the lowest energy value of 50 peptides, each consisting of seven amino acids. To determine the ground state energy value, Variational Quantum Optimisation (VQE) is first utilised to generate the energy values along with Conditional Value at Risk (CVaR) as an aggregation function is applied over 100 iterations of 500,000 shots each. This is contrasted with 50 millisecond molecular dynamics-based simulations to determine the energy levels and folding pattern. In comparison to MD-based simulations, the results point to CvaR-VQE producing more effective folding outcomes with respect to sampling and global optimization. Protein folding can be solved to get deep insights into biological processes and drug formulation with improving quantum technology and algorithms.

The relationship between mental health literacy and professional psychological help-seeking behavior among Chinese college students: mediating roles of perceived social support and psychological help-seeking stigma.

Introduction: Mental health literacy is viewed as a significant factor that may facilitate an individual's pursuit of professional psychological assistance. However, it is important to explore further influencing factors that might underlie this association. This study, employing the framework of the Theory of Planned Behavior (TPB), aims to examine the relationship between mental health literacy and the behavior of seeking professional psychological help, with a focus on the potential mediating roles of perceived stigma and social support in this context. Methods: We surveyed 911 college students in seven regions of China (406 males and 505 females, aged between 19 and 25 years old; M age = 19.65, SD = 1.41) utilizing self-report measures, including the Mental Health Literacy Questionnaire, Professional Psychological Help-Seeking Behavior Scale, Professional Psychological Help-Seeking Stigma Scale, and Perceived Social Support Scale. A chain mediation model was developed to analyze the interconnections between mental health literacy, stigma related to seeking psychological help, perceived social support, and professional psychological help-seeking behaviors. Results: The mediation effect analysis indicates that: (1) mental health literacy significantly positively correlates with professional psychological help-seeking behaviors; (2) both perceived social support and professional psychological help-seeking stigma significantly mediate the relationship between mental health literacy and professional psychological help-seeking behavior; (3) perceived social support and the stigma associated with seeking professional psychological help play a chained mediating effect between mental health literacy and the behavior of seeking professional psychological help. Discussion: This study found that mental health literacy indirectly facilitates professional psychological help-seeking behaviors by enhancing the perception of social support and reducing the stigma associated with seeking such help. These findings help in understanding how improving mental health literacy and perceived social support while reducing stigma can increase the likelihood of individuals seeking professional psychological assistance. The results are significant for enhancing the utilization of mental health services and implementing mental health education programs in universities.

The experiences of healthcare providers who refer to a campus-based pharmacy clinic: a qualitative analysis.

Introduction The University of Otago School of Pharmacy Clinic (the Clinic) is a campus-based non-dispensing clinic that offers consultation-based medicines optimisation services to patients. Aim This project aims to understand the experiences and opinions of healthcareproviders who have referred patients to the School of Pharmacy Clinic, specifically: their motivation for referring patients; how the Clinic impacts providers, patients and the wider health system; provider satisfaction; and opportunities for further collaboration. Methods Semi-structured interviews were used to collect data from 15 participants who represented five health professions. An inductive reflexive thematic analysis approach was used to analyse the dataset from which codes and themes were developed. Normalisation Process Theory (NPT) was used to structure the interview guide and as a framework to present themes. Results Seven themes were developed; 'Perceptions of Pharmacists' (Coherence), 'Motivators for Engagement' and 'Barriers to Engagement' (Cognitive Participation), 'Utility of Pharmacist Feedback' and 'Opportunities' (Collective Action) and 'Referrers' Experiences' and 'Patient-centred Care' (Reflexive Action). Discussion Healthcare providers described predominantly positive experiences. Medically complex cases and patients requiring medicines education were most likely to be referred for consultation. Engaging with the Clinic presented valuable opportunities for interprofessional collaborative practice and continuing professional education. Referrers would like more regular contact with Clinic pharmacists to encourage interprofessional collaborative relationships. Patients were thought to benefit from their pharmacist's clinical expertise, time, patient-centred approach and subsequent medication and health optimisation. Integration of Clinic pharmacists into specialist outpatient clinics at Dunedin Hospital may broaden the scope and improve efficiency of their services.

Small World derived index to distinguish Alzheimer's type dementia and healthy subjects.

BACKGROUND: This article introduces a novel index aimed at uncovering specific brain connectivity patterns associated with Alzheimer's disease (AD), defined according to neuropsychological patterns. METHODS: Electroencephalographic (EEG) recordings of 370 people, including 170 healthy subjects and 200 mild-AD patients, were acquired in different clinical centres using different acquisition equipment by harmonising acquisition settings. The study employed a new derived Small World (SW) index, SWcomb, that serves as a comprehensive metric designed to integrate the seven SW parameters, computed across the typical EEG frequency bands. The objective is to create a unified index that effectively distinguishes individuals with a neuropsychological pattern compatible with AD from healthy ones. RESULTS: Results showed that the healthy group exhibited the lowest SWcomb values, while the AD group displayed the highest SWcomb ones. CONCLUSIONS: These findings suggest that SWcomb index represents an easy-to-perform, low-cost, widely available and non-invasive biomarker for distinguishing between healthy individuals and AD patients.