Parenting in African American families: Profiles of general and culturally specific dimensions of parent-adolescent relationships during late adolescence.

Developmental and parenting frameworks suggest that factors at the individual-level and multiple levels of adolescents' contexts are important determinants of how African American parents prepare their children to live in a racially stratified society. Using a person-centered approach, this study explored heterogeneity in profiles of African American parent-adolescent relationships (PARs) using indicators of parent-reported ethnic-racial socialization (cultural socialization, preparation for bias), general parenting practices (autonomy support, monitoring, behavioral control), and relationship quality (warmth, communication, conflict). We also examined how adolescents' characteristics, parents' personal and psychological resources, and contextual sources of stress and support contributed to profile membership. Data were from the Maryland Adolescent Development in Context Study (1991-2000) and consisted of 589 African American caregiver-adolescent dyads (caregivers: 89% female; 57.2% married; adolescents: 50.7% female; Mage = 17, SD = 0.64, range = 15-19 years old). Latent profile analysis revealed four profiles: (a) No-Nonsense High Socializers, (b) Indulgent Average Socializers, (c) Unengaged Silent Socializers, and (d) Authoritative Cultural Socializers. Adolescent characteristics (gender, depression, and problem behavior), parents' personal and psychological resources (parenting self-efficacy, centrality, private regard, and depression), and contextual sources of stress and support (stress: economic hardship, family stress, neighborhood disadvantage and support: marital status, family cohesion, family organization) were correlated with profile membership. Findings suggest that variability in African American PARs is shaped by an extensive set of individual and contextual factors related to adolescents and the family and neighborhood context. These findings have important implications for future research and how to target multiple potential levers for change in African American parenting practice.

Recommendations for Improving End-User Programming Education: A Case Study with Undergraduate Chemistry Students.

Programming is widespread in multiple domains and is being integrated into various discipline-specific university courses where, like students in a typical introductory computing course, students from other disciplines face challenges with learning to program. We offer a case study in which we study undergraduate students majoring in either chemistry or biochemistry as they learn programming in a physical chemistry course sequence. Using surveys and think-aloud sessions with students, we conducted a thematic content analysis to explain the challenges they face in this endeavor. We found that students struggled to transfer their programming knowledge to new representations and problems, and they did not have strategies in place for solving problems with programming. These facts combine to lower students' confidence in their programming abilities, making it less likely that they will reach for computing to help solve domain-specific problems. We recommend that students in end-user programming contexts be explicitly taught the skills of abstraction, decomposition, and metacognitive awareness as they pertain to programming.

Intramolecular Diels-Alder Reaction of a Biphenyl Group in a Strained meta-Quaterphenylene Acetylene.

At elevated temperatures, a strained, cyclic meta-quaterphenylene acetylene undergoes an intramolecular cyclization reaction to form benz[e]indeno[1,2,3-hi]acephenanthrylene. This reaction represents an example of a Diels-Alder reaction at the 2-, 1-, 1'-, and 2'-positions of a biphenyl derivative, a region analogous to the bay regions of perylene and other periacenes. The reaction proceeds cleanly with high conversion. Kinetics studies of a methylated derivative reveal that the ΔG‡ for the reaction is ∼40-41 kcal/mol, and computational models predict a similar value of Grel for the transition state of a concerted [4 + 2]-cycloaddition.

The Impacts of the Molecular Education and Research Consortium in Undergraduate Computational Chemistry on the Careers of Women in Computational Chemistry.

The Molecular Education and Research Consortium in Undergraduate Computational Chemistry (MERCURY) has supported a diverse group of faculty and students for over 20 years by providing computational resources as well as networking opportunities and professional support. The consortium comprises 38 faculty (42% women) at 34 different institutions, who have trained nearly 900 undergraduate students, more than two-thirds of whom identify as women and one-quarter identify as students of color. MERCURY provides a model for the support necessary for faculty to achieve professional advancement and career satisfaction. The range of experiences and expertise of the consortium members provides excellent networking opportunities that allow MERCURY faculty to support each other's teaching, research, and service needs, including generating meaningful scientific advancements and outcomes with undergraduate researchers as well as being leaders at the departmental, institutional, and national levels. While all MERCURY faculty benefit from these supports, the disproportionate number of women in the consortium, relative to their representation in computational sciences generally, produces a sizable impact on advancing women in the computational sciences. In this report, the women of MERCURY share how the consortium has benefited their careers and the careers of their students.

Embracing Race, Resisting Oppression: African American Parents as Experienced Guides for Navigating Racial Oppression: Dismantling Systems of Racism and Oppression during Adolescence.

This study examined how discrimination experiences, beliefs, and coping in middle adolescence contributed to heterogeneity in African American parent-adolescent relationship (PAR) profiles three years later. Data were from the Maryland Adolescent Development in Context Study in which 589 African American caregivers (92% female; Mage = 39.15, SD = 6.72; range = 27-74 years old) were interviewed when youth were in 8th and 11th grades. We used previously identified profiles of ethnic-racial socialization, general parenting practices, and relationship quality: No-nonsense High Socializers, Indulgent Average Socializers, Unengaged Silent Socializers, and Authoritative Cultural Socializers. Results indicated that parents' discrimination experiences, racial coping self-efficacy, and racial coping socialization when youth were in the 8th grade predicted membership in PAR profiles three years later controlling for youth gender, parent marital status, and family socioeconomic status.

Reducing the Biological and Psychological Toxicity of Poverty-related Stress: Initial Efficacy of the BaSICS Intervention for Early Adolescents.

This proof-of-concept study tests the initial efficacy of the Building a Strong Identity and Coping Skills (BaSICS) intervention, a selective prevention of internalizing problems program for early adolescents exposed to high levels of poverty-related stress. Eighty-four early adolescents (Mage  = 11.36 years) residing in very low-income neighborhoods were randomized to receive the 16-session intervention (n = 44) or to an assessment-only control condition (n = 40). BaSICS teaches coping skills, social identity development, and collective social action to empower youth with the ability to connect with members of their communities and cope with poverty-related stress in positive and collaborative ways. Pretest-posttest analyses showed that intervention adolescents acquired problem-solving and cognitive-restructuring skills and reduced their reliance on avoidant coping. In addition, HPA reactivity was significantly reduced in the intervention youth, but not controls. Finally, intervention youth's internalizing and somatic symptoms as reported by both youth and their parents, showed significant reductions over time, whereas control youth had no such changes. Results provide strong support for this approach to strength-building and symptom reduction in a population of early adolescents exposed to poverty-related stress.

Computational Models for Activated Human MEK1: Identification of Key Active Site Residues and Interactions.

MEK1 is a protein kinase in the MAPK cellular signaling pathway that is notable for its dual specificity and its potential as a drug target for a variety of cancer therapies. While much is known about the key role of MEK1 in signaling events, understanding of the structural features that sustain MEK1 function remains limited because of the absence of crystal or NMR structural insights into the phosphorylated and activated form of MEK1. In this work, homology modeling was used to overcome this limitation and generate computational models of the doubly phosphorylated active MEK1 conformation. A variety of models were generated using crystal structures of active protein kinases as homology model templates. These models were equilibrated using molecular dynamics simulations, and each model was validated against several known structural characteristics of activated kinases. The best model structures were used in docking studies with ATP and a small peptide sequence that represents the activation loop of ERK2 to identify the most important residues in stabilizing protein docking and phosphorylation. These results provide insights for the pursuit of structure-guided mutagenesis and drug design.

Co-activation of SAM and HPA responses to acute stress: A review of the literature and test of differential associations with preadolescents' internalizing and externalizing.

Understanding co-activation patterns of the hypothalamic-pituitary-adrenal axis (HPA) and sympathetic adrenal medullary (SAM) during early adolescence may illuminate risk for development of internalizing and externalizing problems. The present study advances empirical work on the topic by examining SAM-HPA co-activation during both the reactivity and recovery phases of the stress response following acute stress exposure. Fourth and fifth grade boys and girls (N = 149) provided cortisol and alpha-amylase via saliva at seven times throughout a 95-min assessment in which they were administered the modified Trier Social Stress Test. Parents reported on adolescents' life stress, pubertal development, medication use, and externalizing problems. Adolescents reported their own internalizing symptoms. Multiple linear regressions tested both direct and interactive effects of SAM and HPA reactivity and recovery on internalizing and externalizing problems. Results from these analyses showed that whereas SAM and HPA reactivity interacted to predict internalizing symptoms, it was their interaction during the recovery phase that predicted externalizing. Concurrent high SAM and HPA reactivity scores predicted high levels of internalizing and concurrently low SAM and HPA recovery scores predicted high levels of externalizing. Implications of the findings for further study and clinical application are discussed.

Patterns of Social Connectedness and Psychosocial Wellbeing among African American and Caribbean Black Adolescents.

Adolescents are connected to multiple and interrelated settings (e.g., family, school), which interact to influence their development. Using the National Survey of American Life-Adolescent (NSAL-A), a nationally representative cross-sectional survey, this study examined patterns of social connection and Black adolescents' wellbeing and whether social connection-wellbeing links differed by ethnicity and gender. The sample included 1170 Black adolescents ages 13-17 (69% African American, 31% Caribbean Black, 52% female, mean age 15). Latent profile analysis was used to identify profiles of adolescent connections across family, peer, school, religion, and neighborhood settings. Four profiles of social connection emerged: unconnected, minimal connection, high family connection, and well-connected. The profiles differed in life satisfaction, self-esteem, mastery, coping, perceived stress, and depressive symptoms. The well-connected profile, characterized by connection to all five settings, had significantly higher life satisfaction, self-esteem, mastery, and coping, and lower perceived stress compared to the unconnected and minimal connection profiles and lower depressive symptoms than the unconnected profile. The well-connected profile also had better self-esteem and coping compared to the high family connection profile. The youth in the unconnected profile had significantly lower self-esteem and mastery and significantly higher depressive symptoms than the minimally connected youth. Moderation analyses showed no differences by ethnicity. However, differences by gender were observed for the association between connectedness and life satisfaction. The results support the critical need to examine connectedness across multiple settings and within group heterogeneity among Black youth to develop strategies to promote their psychosocial wellbeing.

Future Directions in Research and Intervention with Youths in Poverty.

This article aims to integrate theory and empirical findings about understanding and fostering the process of resilience and adaptation in children and families who live in poverty. In this article, we draw from multiple, somewhat distinct, scholarly streams to identify sources of protection, integrating across the literatures on stress and coping, psychophysiology, cultural identity development, and empowerment theory. Because living in poverty cuts across other dimensions of social differentiation and structural inequality, intersectionality theory frames our discussion of how to leverage poverty-affected youths' diverse experiences. We present a framework to guide intervention and research on resiliency promotion, describe the Building a Strong Identity and Coping Skills intervention stemming from the framework, and suggest possible avenues and next steps for both interventions and research.

An evaluative tool for rapid assessment of derelict vessel effects on coastal resources.

Derelict vessels impact coastal and estuarine habitats, fisheries resources, are aesthetically unappealing, and may be a hazard to navigation and recreation. The Government Accountability Office estimated in 2013 over 5600 derelict vessels existed throughout the coastal United States. Considering the large number of derelict vessels present in coastal areas, effective tools are needed to assess the environmental damage exerted by derelict vessels and aid in management strategies for their removal. After carefully reviewing regulations, we developed a 100-point scoring rubric (DVET) to evaluate damage by derelict vessels to natural resources with minimal field effort. The DVET's ability to rapidly assess a derelict vessel's impact on surrounding natural resources was confirmed with additional rigorous sampling and suggest environmental enhancement following vessel removal. The DVET shows promise for informing derelict vessel removal strategies, although more work is needed to quantify environmental benefits of derelict vessel removal and establish guidelines for removal prioritization.

Experiences of African-American Women with Smartphone-Based Ecological Momentary Assessment.

OBJECTIVE: Smartphone-based ecological momentary assessment (EMA), or real-time, repeated sampling of participants' states, behaviors, or experiences over time, is a promising approach to understanding obesity-related behaviors in African-American women-a population with the highest obesity prevalence. In this study, we explored participants' experiences with this methodology. DESIGN AND SAMPLE: In this secondary analysis of data, 100 African-American women participated in seven consecutive days of EMA data collection. MEASURES: Measures related to acceptability (technical challenges, daily burden, emotional responses, willingness to participate in future studies) and data quality (reporting accuracy, behavior reactivity, adherence), as well as demographics, were collected. RESULTS: While there were few demographic differences, women who were unemployed, had the lowest educational levels, or had the lowest per capita income reported the greatest enjoyment with mobile technology-based EMA, while at the same time reporting the highest levels of challenge with use of the equipment. Participants consistently indicated willingness to participate in future EMA studies and indicated that the study method was acceptable. EMA methodology produced data of sufficient quality. CONCLUSION: Findings suggest future studies using smartphone-based EMA with African-American women are feasible.

Communication: resolving the three-body contribution to the lattice energy of crystalline benzene: benchmark results from coupled-cluster theory.

Coupled-cluster theory including single, double, and perturbative triple excitations [CCSD(T)] has been applied to trimers that appear in crystalline benzene in order to resolve discrepancies in the literature about the magnitude of non-additive three-body contributions to the lattice energy. The present results indicate a non-additive three-body contribution of 0.89 kcal mol(-1), or 7.2% of the revised lattice energy of -12.3 kcal mol(-1). For the trimers for which we were able to compute CCSD(T) energies, we obtain a sizeable difference of 0.63 kcal mol(-1) between the CCSD(T) and MP2 three-body contributions to the lattice energy, confirming that three-body dispersion dominates over three-body induction. Taking this difference as an estimate of three-body dispersion for the closer trimers, and adding an Axilrod-Teller-Muto estimate of 0.13 kcal mol(-1) for long-range contributions yields an overall value of 0.76 kcal mol(-1) for three-body dispersion, a significantly smaller value than in several recent studies.

Ecological momentary assessment of environmental and personal factors and snack food intake in African American women.

This study examined contributions of environmental and personal factors (specifically, food availability and expense, daily hassles, self-efficacy, positive and negative affect) to within-person and between-person variations in snack food intake in 100 African American women. Participants were signaled at random five times daily for seven days to complete a survey on a study-provided smartphone. Women reported consuming snack foods at 35.2% of signals. Easier food availability accounting for one's usual level was associated with higher snack food intake. Being near outlets that predominately sell snacks (e.g., convenience stores), while accounting for one's usual proximity to them, was associated with higher snack food intake. Accounting for one's usual daily hassle level, we found that on days with more frequent daily hassles snack food intake was higher. The positive association between within-person daily hassles frequency and snack food intake was stronger when foods were easily available. Public and private policies to curb ubiquitous food availability and mobile health interventions that take into account time-varying influences on food choices and provide real-time assistance in dealing with easy food availability and coping with stressors may be beneficial in improving African American women's day to day food choices.

Microbiomes of Thalassia testudinum throughout the Atlantic Ocean, Caribbean Sea, and Gulf of Mexico are influenced by site and region while maintaining a core microbiome.

Plant microbiomes are known to serve several important functions for their host, and it is therefore important to understand their composition as well as the factors that may influence these microbial communities. The microbiome of Thalassia testudinum has only recently been explored, and studies to-date have primarily focused on characterizing the microbiome of plants in a single region. Here, we present the first characterization of the composition of the microbial communities of T. testudinum across a wide geographical range spanning three distinct regions with varying physicochemical conditions. We collected samples of leaves, roots, sediment, and water from six sites throughout the Atlantic Ocean, Caribbean Sea, and the Gulf of Mexico. We then analyzed these samples using 16S rRNA amplicon sequencing. We found that site and region can influence the microbial communities of T. testudinum, while maintaining a plant-associated core microbiome. A comprehensive comparison of available microbial community data from T. testudinum studies determined a core microbiome composed of 14 ASVs that consisted mostly of the family Rhodobacteraceae. The most abundant genera in the microbial communities included organisms with possible plant-beneficial functions, like plant-growth promoting taxa, disease suppressing taxa, and nitrogen fixers.

Herbivore effects increase with latitude across the extent of a foundational seagrass.

Climate change is altering the functioning of foundational ecosystems. While the direct effects of warming are expected to influence individual species, the indirect effects of warming on species interactions remain poorly understood. In marine systems, as tropical herbivores undergo poleward range expansion, they may change food web structure and alter the functioning of key habitats. While this process ('tropicalization') has been documented within declining kelp forests, we have a limited understanding of how this process might unfold across other systems. Here we use a network of sites spanning 23° of latitude to explore the effects of increased herbivory (simulated via leaf clipping) on the structure of a foundational marine plant (turtlegrass). By working across its geographic range, we also show how gradients in light, temperature and nutrients modified plant responses. We found that turtlegrass near its northern boundary was increasingly affected (reduced productivity) by herbivory and that this response was driven by latitudinal gradients in light (low insolation at high latitudes). By contrast, low-latitude meadows tolerated herbivory due to high insolation which enhanced plant carbohydrates. We show that as herbivores undergo range expansion, turtlegrass meadows at their northern limit display reduced resilience and may be under threat of ecological collapse.

Impact of geometry optimization on base-base stacking interaction energies in the canonical A- and B-forms of DNA.

Base stacking is known to make an important contribution to the stability of DNA and RNA, and accordingly, significant efforts are ongoing to calculate stacking energies using ab initio quantum mechanical methods. To date, impressive improvements have been made in the model chemistries used to perform stacking energy calculations, including extensions that include robust treatments of electron correlation with extended basis sets, as required to treat interactions where dispersion makes a significant contribution. However, those efforts typically use rigid monomer geometries when calculating the interaction energies. To overcome this, in the present work, we describe a novel internal coordinate definition that allows the relative, intermolecular orientation of stacked base monomers to be constrained during geometry optimizations while allowing full optimization of the intramolecular degrees of freedom. Use of the novel reference frame to calculate the impact of full geometry optimization versus constraining the bases to be planar on base monomer stacking energies, combined with density-fitted, spin-component scaling MP2 treatment of electron correlation, shows that full optimization makes the average stacking energy more favorable by -3.4 and -1.5 kcal/mol for the canonical A and B conformations of the 16 5' to 3' base stacked monomers. Thus, treatment of geometry optimization impacts the stacking energies to an extent similar to or greater than the impact of current state of the art increases in the rigor of the model chemistry itself used to treat base stacking. Results also indicate that stacking favors the B-form of DNA, though the average difference versus the A-form decreases from -2.6 to -0.6 kcal/mol when the intramolecular geometry is allowed to fully relax. However, stacking involving cytosine is shown to favor the A-form of DNA, with that contribution generally larger in the fully optimized bases. The present results show the importance of allowing geometry optimization, as well as properly treating the appropriate model chemistry, in studies of nucleic acid base stacking.

Reconstructed life history metrics of the iconic seagrass Posidonia oceanica (L.) detect localized anthropogenic disturbance signatures.

Substantial losses of the seagrass Posidonia oceanica have initiated investigations into localized resilience declines related to anthropogenic disturbances. In this study, we determined reconstructed shoot age and interannual growth metrics can detect anthropogenic impact effects on P. oceanica production. Interannual rhizome vertical growth, leaf production, and demographics of shoots collected from sewage and trawling impacted areas were examined using mixed effects modeling. Detected impact effects were specific to the type of impact, manifesting as an older-skewed age distribution of sewage outfall shoots and reduced vertical growth and reduced leaf production of trawling site shoots. A stress event period was also detected for all shoots >5 years old, with trawling impacted shoots indicating little recovery. Reconstructed age and growth metrics are simple to measure, incorporate multiple years of in situ shoot development, and are advantageous for identification of declining P. oceanica resilience prior to catastrophic losses.

Undergraduate structural biology education: A shift from users to developers of computation and simulation tools.

The use of theory and simulation in undergraduate education in biochemistry, molecular biology, and structural biology is now common, but the skills students need and the curriculum instructors have to train their students are evolving. The global pandemic and the immediate switch to remote instruction forced instructors to reconsider how they can use computation to teach concepts previously approached with other instructional methods. In this review, we survey some of the curricula, materials, and resources for instructors who want to include theory, simulation, and computation in the undergraduate curriculum. There has been a notable progression from teaching students to use discipline-specific computational tools to developing interactive computational tools that promote active learning to having students write code themselves, such that they view computation as another tool for solving problems. We are moving toward a future where computational skills, including programming, data analysis, visualization, and simulation, will no longer be considered an optional bonus for students but a required skill for the 21st century STEM (Science, Technology, Engineering, and Mathematics) workforce; therefore, all physical and life science students should learn to program in the undergraduate curriculum.

Prior exposure to weathered oil influences foraging of an ecologically important saltmarsh resident fish.

Estuarine ecosystem balance typically relies on strong food web interconnectedness dependent on a relatively low number of resident taxa, presenting a potential ecological vulnerability to extreme ecosystem disturbances. Following the Deepwater Horizon (DwH) oil spill disaster of the northern Gulf of Mexico (USA), numerous ecotoxicological studies showed severe species-level impacts of oil exposure on estuarine fish and invertebrates, yet post-spill surveys found little evidence for severe impacts to coastal populations, communities, or food webs. The acknowledgement that several confounding factors may have limited researchers' abilities to detect negative ecosystem-level impacts following the DwH spill drives the need for direct testing of weathered oil exposure effects on estuarine residents with high trophic connectivity. Here, we describe an experiment that examined the influence of previous exposure to four weathered oil concentrations (control: 0.0 L oil m-2; low: 0.1 L oil m-2; moderate: 0.5-1 L oil m-2; high: 3.0 L oil m-2) on foraging rates of the ecologically important Gulf killifish (Fundulus grandis). Following exposure in oiled saltmarsh mesocosms, killifish were allowed to forage on grass shrimp (Palaeomonetes pugio) for up to 21 h. We found that previous exposure to the high oil treatment reduced killifish foraging rate by ~37% on average, compared with no oil control treatment. Previous exposure to the moderate oil treatment showed highly variable foraging rate responses, while low exposure treatment was similar to unexposed responses. Declining foraging rate responses to previous high weathered oil exposure suggests potential oil spill influence on energy transfer between saltmarsh and off-marsh systems. Additionally, foraging rate variability at the moderate level highlights the large degree of intraspecific variability for this sublethal response and indicates this concentration represents a potential threshold of oil exposure influence on killifish foraging. We also found that consumption of gravid vs non-gravid shrimp was not independent of prior oil exposure concentration, as high oil exposure treatment killifish consumed ~3× more gravid shrimp than expected. Our study findings highlight the sublethal effects of prior oil exposure on foraging abilities of ecologically valuable Gulf killifish at realistic oil exposure levels, suggesting that important trophic transfers of energy to off-marsh systems may have been impacted, at least in the short-term, by shoreline oiling at highly localized scales. This study provides support for further experimental testing of oil exposure effects on sublethal behavioral impacts of ecologically important estuarine species, due to the likelihood that some ecological ramifications of DwH on saltmarshes likely went undetected.