Type Label Framework for Bonded Force Fields in LAMMPS.

New functionality is added to the LAMMPS molecular simulation package, which increases the versatility with which LAMMPS can interface with supporting software and manipulate information associated with bonded force fields. We introduce the "type label" framework that allows atom types and their higher-order interactions (bonds, angles, dihedrals, and impropers) to be represented in terms of the standard atom type strings of a bonded force field. Type labels increase the human readability of input files, enable bonded force fields to be supported by the OpenKIM repository, simplify the creation of reaction templates for the REACTER protocol, and increase compatibility with external visualization tools, such as VMD and OVITO. An introductory primer on the forms and use of bonded force fields is provided to motivate this new functionality and serve as an entry point for LAMMPS and OpenKIM users unfamiliar with bonded force fields. The type label framework has the potential to streamline modeling workflows that use LAMMPS by increasing the portability of software, files, and scripts for preprocessing, running, and postprocessing a molecular simulation.

Factors associated with medication adherence among older adults with multimorbidity: A culture perspective.

Multimorbidity is a healthcare concern. To manage diseases, older adults with multimorbidity are expected to practice health behaviors, particularly medication adherence. Studies have examined adherence issues in older patients with multiple diseases, but it remains unclear which factors affect medication adherence. Therefore, this study aimed to identify the factors affecting medication adherence among older adults with multimorbidity. The participants were recruited from the outpatient departments of two hospitals in the Republic of Korea using convenience sampling. Data were collected using structured questionnaires and analyzed using multiple regression analysis. The results showed that those with a lower education level, no side effects, better health literacy, higher medication self-efficacy, and more social support exhibited better medication adherence. In addition, beliefs about medication were not related to medication adherence. These results suggest that providing individualized education, strengthening social support, and decreasing harmful side effects can improve medication adherence.

'I eat to not die': Diet and exercise experiences of older adults living alone.

INTRODUCTION: Living alone is a critical health risk factor among older adults. Regular exercise and a balanced diet are important for maintaining an independent and healthy life. However, it can be more difficult for older adults living alone to maintain healthy exercise and dietary habits due to their lack of social support. This study aimed to explore the life changes that accompany living alone and their needs, focussing on exercise and diet. METHODS: This was a qualitative descriptive study. Purposeful sampling was conducted to recruit community-dwelling older adults living alone. Thematic analyses were applied to analyse the qualitative data collected from semistructured interviews. RESULTS: Fifteen subjects, including 5 men and 10 women, participated in the interviews. The median age was 77 years, ranging from 66 to 88, and the median duration of living alone was 16 years, ranging from 3 to 35. Six main themes were developed, namely unavoidable difficulties of living alone: lack of someone to depend on and loneliness, just eating 'to not die', exercise that is good for health but hard to do consistently, conflict between maintaining independence and dependence on others, coping with available resources, and resources needed for regular exercise and a balanced diet. CONCLUSION: Living alone leads to poor dietary habits, such as skipping meals or insufficient food intake. Food security should be ensured through the reinforcement of social support, financial assistance and the operation of public cafeterias. In addition, an individually tailored group exercise programme that can meet the need for social interaction and improve self-efficacy would help older adults living alone maintain regular exercise habits.

Authentic learning in healthcare education: A systematic review.

BACKGROUND: The increasing complexity of the clinical environment demands a higher level of clinical performance competency. New pedagogical authentic learning methods have been developed to meet this need by bridging the gap between knowledge and practice. OBJECTIVE: This systematic review aimed to examine authentic learning methods and their effects in healthcare education. DESIGN: Systematic review. DATA SOURCES: Data were obtained from a literature search of Embase, PubMed, MEDLINE, CINAHL, PsycINFO, and Korean databases (e.g., KoreaMed) for studies published until May 2021. This review selected research papers documenting RCTs or quasi-experimental studies targeting undergraduate students training to become healthcare professionals. REVIEW METHODS: This study was performed according to the Preferred Reporting Items for Systematic Reviews and Meta-Analysis (PRISMA) guideline. The risk of bias assessment utilized the Joanna Briggs Institute (JBI) critical checklist. RESULTS: Of 20 selected studies, 12 studies were randomized controlled trials, while 8 had quasi-experimental designs with a control group. Simulation was identified as an effective educational method for authentic learning. Through authentic learning, undergraduate students cultivated their knowledge and learning motivation. However, divergent conclusions were shown for performance skills. CONCLUSIONS: Authentic pedagogical methodologies effectively enhanced learners' competencies in the cognitive, psychomotor, and affective domains. Integrating technological applications, e.g., e-learning or web-based approaches, facilitated education across academic boundaries. Further studies on combining technology with authentic learning approaches should be conducted to construct realistic educational environments for learners. TRIAL REGISTRATION: CRD42021229350.

Factors associated with eHealth use among community dwelling older adults.

BACKGROUND: With the proliferation of the internet and the development of internet-based healthcare interventions, eHealth is expected to be an effective complement to traditional healthcare services. However, without understanding the characteristics of the user population, eHealth itself can isolate older adults. AIM: This study aims to identify the characteristics of internet use and the factors associated with eHealth use among older adults. METHODS: A secondary data analysis was conducted from a cross-sectional descriptive study. A convenience sample of 186 community dwelling older adults was recruited at two senior welfare centres in Korea. The data collected included demographic characteristics, health related characteristics, internet use, eHealth use and eHealth literacy. Multiple linear regression was utilized to determine factors related to eHealth use. RESULTS: Among 186 respondents, 98 reported that they used the internet. Internet usage was associated with educational attainment, marital status, cognitive function and possession of internet-enabled devices. The results of multiple regression analysis showed that greater eHealth usage was related to more positive perception of eHealth usability and better eHealth literacy among older adults. CONCLUSION: Educational programmes for older adults should be developed to facilitate digital capability and eHealth literacy. Useful and effective online health resources that are easy to use should be also developed.

Holey Substrate-Directed Strain Patterning in Bilayer MoS2.

Key properties of two-dimensional (2D) layered materials are highly strain tunable, arising from bond modulation and associated reconfiguration of the energy bands around the Fermi level. Approaches to locally controlling and patterning strain have included both active and passive elastic deformation via sustained loading and templating with nanostructures. Here, by float-capturing ultrathin flakes of single-crystal 2H-MoS2 on amorphous holey silicon nitride substrates, we find that highly symmetric, high-fidelity strain patterns are formed. The hexagonally arranged holes and surface topography combine to generate highly conformal flake-substrate coverage creating patterns that match optimal centroidal Voronoi tessellation in 2D Euclidean space. Using TEM imaging and diffraction, as well as AFM topographic mapping, we determine that the substrate-driven 3D geometry of the flakes over the holes consists of symmetric, out-of-plane bowl-like deformation of up to 35 nm, with in-plane, isotropic tensile strains of up to 1.8% (measured with both selected-area diffraction and AFM). Atomistic and image simulations accurately predict spontaneous formation of the strain patterns, with van der Waals forces and substrate topography as the input parameters. These results show that predictable patterns and 3D topography can be spontaneously induced in 2D materials captured on bare, holey substrates. The method also enables electron scattering studies of precisely aligned, substrate-free strained regions in transmission mode.

Does the combination of resistance training and a nutritional intervention have a synergic effect on muscle mass, strength, and physical function in older adults? A systematic review and meta-analysis.

BACKGROUND: Health-promoting interventions are important for preventing frailty and sarcopenia in older adults. However, there is limited evidence that nutritional interventions yield additional effects when combined with resistance training. This systematic review and meta-analysis aimed to compare the effectiveness of nutritional interventions with resistance training and that of resistance training alone. METHODS: Randomized controlled trials published in peer-reviewed journals prior to July 2020 were retrieved from databases and other sources. The articles were screened according to the inclusion and exclusion criteria. The methodological quality of the included studies was assessed using Cochrane's risk of bias tool 2. A meta-analysis was performed using the RevMan 5.4 program and STATA 16 program. RESULTS: A total of 22 studies were included in the meta-analysis. The results of the meta-analysis showed no significant differences between groups in muscle mass, muscle strength, or physical functional performance. In the subgroup analysis regarding the types of nutritional interventions, creatine showed significant effects on lean body mass (n = 4, MD 2.61, 95% CI 0.51 to 4.72). Regarding the other subgroup analyses, there were no significant differences in appendicular skeletal muscle mass (p = .43), hand grip strength (p = .73), knee extension strength (p = .09), chair stand test results (p = .31), or timed up-and-go test results (p = .31). In the meta-regression, moderators such as the mean age of subjects and duration of interventions were not associated with outcome variables. CONCLUSIONS: This meta-analysis showed that nutritional interventions with resistance training have no additional effect on body composition, muscle strength, or physical function. Only creatine showed synergistic effects with resistance training on muscle mass. TRIAL REGISTRATION: CRD42021224843 .

Association of eHealth Use, Literacy, Informational Social Support, and Health-Promoting Behaviors: Mediation of Health Self-Efficacy.

This descriptive, cross-sectional study identified the association of eHealth use, literacy, informational support, and health-promoting behaviors among older adults, as mediated by health self-efficacy. Convenience sampling was conducted at senior welfare centers in Chuncheon, in the Republic of Korea. Data analysis was performed using Pearson's correlation and via path analyses. The findings showed that eHealth use had an indirect effect on health-promoting behaviors, as mediated by self-efficacy. Informational support was indirectly mediated by self-efficacy and had direct effects upon health-promoting behaviors. eHealth can facilitate self-efficacy and health management, despite not having direct effects upon health-promoting behaviors themselves. Thus, older adults need to be prepared for the increased use of eHealth. In addition, healthcare professionals should support older people in their use of eHealth and encourage informational support through comprehensive interventions so as to facilitate self-efficacy and health behaviors.

Effects of aquaporin-lipid molar ratio on the permeability of an aquaporin Z-phospholipid membrane system.

Aquaporins are water-permeable membrane-channel proteins found in biological cell membranes that selectively exclude ions and large molecules and have high water permeability, which makes them promising candidates for water desalination systems. To effectively apply the properties of aquaporins in the desalination process, many studies have been conducted on aquaporin-lipid membrane systems using phospholipids, which are the main component of cell membranes. Many parametric studies have evaluated the permeability of such systems with various aquaporin types and lipid compositions. In this study, we performed molecular dynamics simulations for four cases with different protein-lipid molar ratios (1:50, 1:75, 1:100, and 1:150) between aquaporin Z and the phospholipids, and we propose a possibility of the existence of optimal protein-lipid molar ratio to maximize water permeability. Elucidating these simulation results from a structural viewpoint suggests that there is a relationship between the permeability and changes in the hydrophobic thickness of the lipid membrane adjacent to the aquaporin as a structural parameter. The results of this study can help optimize the design of an aquaporin-lipid membrane by considering its molar ratio at an early stage of development.

Association between social participation and cognitive function among community-dwelling older adults living alone: Analysis of a nationally representative survey.

AIM: Social disengagement and cognitive decline commonly coexist among older adults, and living alone may be a significant risk factor for cognitive decline. This study aimed to identify differences in variables between older adults living alone and living with others; it also evaluated the association between social participation and cognitive function in older adults living alone. METHODS: A secondary analysis was performed using the data collected between June and August 2017 of 10 299 nationally representative adults aged ≥65 years, obtained from the Korean Institute for Health and Social Affairs and the Ministry of Health and Welfare. Chi-square and t tests were used to compare characteristics between the two groups. Multiple linear regression analyses were utilized to examine the association between social participation and cognition, after adjusting for other variables. RESULTS: Among 10 055 adults, 24% lived alone. Sociodemographic and health-related variables and social participation differed significantly between the two groups. On multiple linear regression, participation in fraternal group activity, religious activity, and contact with siblings and relatives through phone calls or letters contributed significantly to cognitive function in older adults living alone. CONCLUSION: Nurses can encourage various intellectually and emotionally stimulating social activities, as they help to maintain and improve the cognitive function of older people living alone.

Factors Associated With Uncertainty in Illness Among People With Parkinson's Disease.

People with Parkinson's disease (PD) reported to experience uncertainty because of gradually progressive disease characteristics with no cure, and variably manifesting and unpredictable symptoms. This study was designed to identify illness-related variables influencing uncertainty in PD patients and to analyze direct and indirect paths between these variables. Data were collected from 206 participants using a structured questionnaire. Path analysis revealed the direct and/or indirect effects of economic status, disease severity, social support, and resilience on uncertainty in people with PD. Disease severity, social support, and resilience were shown to have significant direct effects on uncertainty. Economic status and disease severity had indirect effects on uncertainty, which were mediated by social support. Disease severity and social support also had indirect effects on uncertainty, which were mediated by resilience. Therefore, the efforts of health care professionals should be directed not only toward managing PD symptoms, but also toward facilitating social support and resilience.

The factors associated with subjective cognitive decline and cognitive function among older adults.

AIMS: To explore the risk factors for subjective cognitive decline and cognitive function among older adults in South Korea. DESIGN: This study employed a descriptive cross-sectional design. METHODS: A convenience sample of 182 patients was recruited from a senior welfare center in Seoul. The mean age of the participants was 78.4 years (SD 5.91). Among them, 64.3% were women. The data were collected by a trained research assistant using structured questionnaires from September 2016-February 2017. Demographic characteristics, comorbidities, depression, physical and cognitive activity levels, instrumental activities of daily living, subjective cognitive decline, and cognitive function were assessed. Student's t tests, chi-square tests, and hierarchical multiple regression analyses were used for statistical analyses. RESULTS: The findings revealed that 37.4% of the participants were not cognitively intact. Depression, perceived health status, and cognitive function were significantly associated with subjective cognitive decline (F = 7.10, p < .001, adjusted R2  = 25.3). Age, educational level, perceived health status, and subjective cognitive decline were significantly related to cognitive function (F = 20.98, p < .001, adjusted R2  = 47.0). After controlling for these variables, cognitive activity was significantly and independently related to cognitive function. CONCLUSION: The results suggest that for the maintenance of cognitive function, cognitive activity should be encouraged. In addition, older adults who complain of subjective cognitive decline and have risk factors such as depression need therapeutic interventions to prevent actual decrease of cognitive function. IMPACT: The present findings advance prior knowledge by considering variables such as physical and cognitive activity levels to provide novel evidence that can be used to develop interventions for community-dwelling older adults. Thus, to be effective, nursing interventions must seek to improve cognitive function through intellectual stimulation.

Fabrication and characterization of zeolitic imidazolate framework-embedded cellulose acetate membranes for osmotically driven membrane process.

Zeolitic imidazolate framework-302 (ZIF-302)-embedded cellulose acetate (CA) membranes for osmotic driven membrane process (ODMPs) were fabricated using the phase inversion method. We investigated the effects of different fractions of ZIF-302 in the CA membrane to understand their influence on ODMPs performance. Osmotic water transport was evaluated using different draw solution concentrations to investigate the effects of ZIF-302 contents on the performance parameters. CA/ZIF-302 membranes showed fouling resistance to sodium alginate by a decreased water flux decline and increased recovery ratio in the pressure retarded osmosis (PRO) mode. Results show that the hydrothermally stable ZIF-302-embedded CA/ZIF-302 composite membrane is expected to be durable in water and alginate-fouling conditions.

Impacts of an Exercise Program and Motivational Telephone Counseling on Health-Related Quality of Life in People With Parkinson's Disease.

PURPOSE: The purpose of this study was to test the effects of group exercise and telephone counseling on physical and psychosocial health in people with Parkinson's disease (PD). DESIGN: This was a quasiexperimental study with a nonequivalent control group. METHODS: This study took place in Seoul, South Korea. Twenty-two and 20 subjects participated in the intervention and comparison groups, respectively. The intervention group performed group exercises twice a week and received motivational telephone counseling every 2 weeks for 12 weeks. FINDINGS: Significant effects of the intervention were found in overall health-related quality of life (HRQOL; p = .012) and in the following HRQOL dimensions: stigma (p = .026), social function (p = .003), cognition (p = .028), and communication (p = .014). No other variables such as activities of daily living, functional fitness, and depression exhibited statistically significant effects. CONCLUSION/CLINICAL RELEVANCE: These results indicate that group exercise with telephone counseling positively affects some aspects of HRQOL in PD patients.

Association between diabetes mellitus and hearing impairment in American and Korean populations.

AIMS: The aim of this study was to evaluate ethnic- and sex-specific associations between DM and hearing impairment. METHODS: For this cross-sectional study using National Health and Nutrition Examination Survey in the U.S. and Korea, the total number of eligible participants included was 7081 in the U.S. and 15,704 in Korea. Hearing impairment was defined as a pure tone threshold level ≥ 25 dB. Multivariate logistic regression analysis was conducted, adjusting for age, sex, race/ethnicity, socioeconomic status, body mass index, noise exposure, smoking, hypertension, and dyslipidemia. RESULTS: The association between DM and hearing impairment was found to be sex-specific. The multivariate adjusted ORs of high-frequency impairment were 0.843 (95% CI, 0.524-1.356) in American men, and 1.073 (95% CI, 0.835-1.379) in Korean men, while the ORs in women from U.S. and Korea were 1.911 (95% CI, 1.244-2.935) and 1.421 (95% CI, 1.103-1.830), respectively. A subgroup analysis of each race/ethnicity among the U.S. adults showed similar results. In contrast to high-frequency impairment, there was no significant association between low-frequency impairment and DM in both men and women. CONCLUSION: Our results suggest that DM is associated with hearing impairment in only women, irrespective of race/ethnicity groups.

Facilitated Water Transport through Graphene Oxide Membranes Functionalized with Aquaporin-Mimicking Peptides.

Water purification by membranes is widely investigated to address concerns related to the scarcity of clean water. Achieving high flux and rejection simultaneously is a difficult challenge using such membranes because these properties are mutually exclusive in common artificial membranes. Nature has developed a method for this task involving water-channel membrane proteins known as aquaporins. Here, the design and fabrication of graphene oxide (GO)-based membranes with a surface-tethered peptide motif designed to mimic the water-selective filter of natural aquaporins is reported. The short RF8 (RFRFRFRF, where R and F represent arginine and phenylalanine, respectively) octapeptide is a concentrated form of the core component of the Ar/R (aromatic/arginine) water-selective filter in aquaporin. The resulting GO-RF8 shows superior flux and high rejection similar to natural aquaporins. Molecular dynamics simulation reveal the unique configuration of RF8 peptides and the transport of water in GO-RF8 membranes, supporting that RF8 effectively emulates the core function of aquaporins.

Normal mode analysis of Zika virus.

In recent years, Zika virus (ZIKV) caused a new pandemic due to its rapid spread and close relationship with microcephaly. As a result, ZIKV has become an obvious global health concern. Information about the fundamental viral features or the biological process of infection remains limited, despite considerable efforts. Meanwhile, the icosahedral shell structure of the mature ZIKV was recently revealed by cryo-electron microscopy. This structural information enabled us to simulate ZIKV. In this study, we analyzed the dynamic properties of ZIKV through simulation from the mechanical viewpoint. We performed normal mode analysis (NMA) for a dimeric structure of ZIKV consisting of the envelope proteins and the membrane proteins as a unit structure. By analyzing low-frequency normal modes, we captured intrinsic vibrational motions and defined basic vibrational properties of the unit structure. Moreover, we also simulated the entire shell structure of ZIKV at the reduced computational cost, similar to the case of the unit structure, by utilizing its icosahedral symmetry. From the NMA results, we can not only comprehend the putative dynamic fluctuations of ZIKV but also verify previous inference such that highly mobile glycosylation sites would play an important role in ZIKV. Consequently, this theoretical study is expected to give us an insight on the underlying biological functions and infection mechanism of ZIKV.

Understanding carbon nanotube channel formation in the lipid membrane.

Carbon nanotubes (CNTs) have been considered a prominent nano-channel in cell membranes because of their prominent ion-conductance and ion-selectivity, offering agents for a biomimetic channel platform. Using a coarse-grained molecular dynamics simulation, we clarify a construction mechanism of vertical CNT nano-channels in a lipid membrane for a long period, which has been difficult to observe in previous CNT-lipid interaction simulations. The result shows that both the lipid coating density and length of CNT affect the suitable fabrication condition for a vertical and stable CNT channel. Also, simulation elucidated that a lipid coating on the surface of the CNT prevents the CNT from burrowing into the lipid membrane and the vertical channel is stabilized by the repulsion force between the lipids in the coating and membrane. Our study provides an essential understanding of how CNTs can form stable and vertical channels in the membrane, which is important for designing new types of artificial channels as biosensors for bio-fluidic studies.

Normal mode-guided transition pathway generation in proteins.

The biological function of proteins is closely related to its structural motion. For instance, structurally misfolded proteins do not function properly. Although we are able to experimentally obtain structural information on proteins, it is still challenging to capture their dynamics, such as transition processes. Therefore, we need a simulation method to predict the transition pathways of a protein in order to understand and study large functional deformations. Here, we present a new simulation method called normal mode-guided elastic network interpolation (NGENI) that performs normal modes analysis iteratively to predict transition pathways of proteins. To be more specific, NGENI obtains displacement vectors that determine intermediate structures by interpolating the distance between two end-point conformations, similar to a morphing method called elastic network interpolation. However, the displacement vector is regarded as a linear combination of the normal mode vectors of each intermediate structure, in order to enhance the physical sense of the proposed pathways. As a result, we can generate more reasonable transition pathways geometrically and thermodynamically. By using not only all normal modes, but also in part using only the lowest normal modes, NGENI can still generate reasonable pathways for large deformations in proteins. This study shows that global protein transitions are dominated by collective motion, which means that a few lowest normal modes play an important role in this process. NGENI has considerable merit in terms of computational cost because it is possible to generate transition pathways by partial degrees of freedom, while conventional methods are not capable of this.