Towards a free energy-based elastic network model and its application to the SARS-COV2 binding to ACE2.

Classical normal mode analysis (cNMA) is a standard method for studying the equilibrium vibrations of macromolecules. A major limitation of cNMA is that it requires a cumbersome step of energy minimization that also alters the input structure significantly. Variants of normal mode analysis (NMA) exist that perform NMA directly on PDB structures without energy minimization, while maintaining most of the accuracy of cNMA.

Three weeks of mental training changes physiological outcomes during a time trial to exhaustion.

Mental training (MT) can increase endurance performance. The purpose of this study was to examine the minimum dose of mental training needed to increase performance and elucidate the physiological mechanisms underlying this improvement. In a randomized between groups pre-test-post-test design, 33 participants visited the lab on 6 separate days.

Bridging the Gap Between Believing and Memory Functions.

Believing has recently been recognized as a fundamental brain function linking a person's experience with his or her attitude, actions and predictions. In general, believing results from the integration of ambient information with emotions and can be reinforced or modulated in a probabilistic fashion by new experiences. Although these processes occur in the subliminal realm, humans can become aware of what they believe and express it verbally.

Quantifying States and Transitions of Emerging Postural Control for Children Not Yet Able to Sit Independently.

Objective, quantitative postural data is limited for individuals who are non-ambulatory, especially for those who have not yet developed trunk control for sitting. There are no gold standard measurements to monitor the emergence of upright trunk control. Quantification of intermediate levels of postural control is critically needed to improve research and intervention for these individuals.

Believing and social interactions: effects on bodily expressions and personal narratives.

The processes of believing integrate external perceptual information from the environment with internal emotional states and prior experience to generate probabilistic neural representations of events, i.e., beliefs.

Psychological and spiritual factors affecting well-being among military personnel engaged in remote combat.

Introduction: Remotely piloted aircraft (RPA) require multiple crewmembers to successfully operate the aircraft. RPAs shape modern warfare and pose challenges for the spiritual-emotional health of RPA personnel. This study explored whether (a) RPA crewmembers could be separated into groups based on their experiences, (b) the groups differed in psychological health outcomes, and (c) they differed in aspects of spiritual well-being.

Patterns and Distribution of Botryosphaeriaceae Fungi Related to Dieback in Big Berry Manzanita.

Dieback and mortality in wildland plant species due to climate change have been on the rise in recent decades, and latent fungal pathogens might play a significant role in these events. During a severe multiyear drought, canopy dieback associated with latent pathogens in the Botryosphaeriaceae () family was observed in stands of a dominant shrub species, big berry manzanita (), across chaparral landscapes in California. These fungi are significant pathogens of woody agricultural species, especially in hosts experiencing stress, and have become a threat to economically important crops worldwide.

Context-dependent concordance between physiological divergence and phenotypic selection in sister taxa with contrasting phenology and mating systems.

Premise: The study of phenotypic divergence of, and selection on, functional traits in closely related taxa provides the opportunity to detect the role of natural selection in driving diversification. If the strength or direction of selection in field populations differs between taxa in a pattern that is consistent with the phenotypic difference between them, then natural selection reinforces the divergence. Few studies have sought evidence for such concordance for physiological traits.

Self-reported Non-nominal Sitting in Passengers is Influenced by Age and Height.

Automotive safety devices, such as airbags and seatbelts, are generally designed for optimal performance when occupants adopt a "nominal" upright anatomical sitting position. While a driver's sitting behavior is largely influenced by the requirements of driving, a passenger may adopt any number of non-nominal positions and behaviors. Very few studies have investigated the behaviors that teen and adult passengers actually adopt.

Skew-Circulant-Matrix-Based Harmonic-Canceling Synthesizer for BIST Applications.

Testing is an important part of the design flow in the semiconductor industry. Unfortunately, it also consumes up to half of the production cost. On-silicon stimulus generators and response analyzers can be integrated with the Device-Under-Test (DUT) to reduce production costs with a minimum increment in power and area consumption.

Synergistic Brønsted/Lewis acid catalyzed aromatic alkylation with unactivated tertiary alcohols or di--butylperoxide to synthesize quaternary carbon centers.

Dual Brønsted/Lewis acid catalysis involving environmentally benign, readily accessible protic acid and iron promotes site-selective -butylation of electron-rich arenes using di--butylperoxide. This transformation inspired the development of a synergistic Brønsted/Lewis acid catalyzed aromatic alkylation that fills a gap in the Friedel-Crafts reaction literature by employing unactivated tertiary alcohols as alkylating agents, leading to new quaternary carbon centers. Corroborated by DFT calculations, the Lewis acid serves a role in enhancing the acidity of the Brønsted acid.

Heart's eyes to see color: Cardiac vagal tone modulates the impact of ethnicity on selected attention under high load.

The present study tested whether cardiac vagal activity-which is known to play a vital role in social cognition and engagement-predicted the impact of faces of other ethnicity on selective attention under load. Based on the neurovisceral integration theory, we hypothesized that participants with higher resting heart rate variability (HRV) would exhibit better task performance of a target detection task in trials with face distractors of other ethnicity than participants with lower resting HRV, when cognitive resources were scarce under high load. Caucasian participants were instructed to detect a target letter among letter strings superimposed on Black or White male distractor faces under high and low perceptual load.

Automated fitting of transition state force fields for biomolecular simulations.

The generation of surrogate potential energy functions (PEF) that are orders of magnitude faster to compute but as accurate as the underlying training data from high-level electronic structure methods is one of the most promising applications of fitting procedures in chemistry. In previous work, we have shown that transition state force fields (TSFFs), fitted to the functional form of MM3* force fields using the quantum guided molecular mechanics (Q2MM) method, provide an accurate description of transition states that can be used for stereoselectivity predictions of small molecule reactions. Here, we demonstrate the applicability of the method for fit TSFFs to the well-established Amber force field, which could be used for molecular dynamics studies of enzyme reaction.

Neuroprotection of retinal ganglion cells using the activation of the endogenous cannabinoid signaling system in mammalian eyes.

Cannabinoid and glutamatergic signaling systems in the human retina coexist and greatly influence one another. Under glaucomatous conditions, excess levels of glutamate accrete in the retinal ganglion cell (RGC) layer. The present study tests the putative neuroprotective effect mediated by cannabinoids at the CB1 and CB2 receptors.

Perceptions of Accountability to God and Psychological Well-Being Among US Adults.

This study examines whether accountability to God is positively associated with four measures of psychological well-being-happiness, mattering to others, dignity, and meaning-among US adults. It also tests the possibility that prayer moderates these associations. Data from the 2017 Values and Beliefs of the American Public Survey (n = 1251) were analyzed using multivariate regression.

Stress and spirituality in relation to HPA axis gene methylation among US Black women: results from the Black Women's Health Study and the Study on Stress, Spirituality and Health.

Few epigenetics studies have been conducted within the Black community to examine the impact of diverse psychosocial stressors and resources for resiliency on the stress pathway (hypothalamus-pituitary-adrenal axis). Among 1000 participants from the Black Women's Health Study, associations between ten psychosocial stressors and DNA methylation (DNAm) of four stress-related genes ( and ) were tested. Whether religiosity or spirituality (R/S) significantly modified these stress-DNAm associations was also assessed.

Light Directs Monomer Coordination in Catalyst-Free Grignard Photopolymerization.

π-Conjugated polymers can serve as active layers in flexible and lightweight electronics and are conventionally synthesized by transition-metal-mediated polycondensation at elevated temperatures. We recently reported a photopolymerization of electron-deficient heteroaryl Grignard monomers that enables the catalyst-free synthesis of n-type π-conjugated polymers. Herein, we describe an experimental and computational investigation into the mechanism of this photopolymerization.

R|S Atlas: Identifying existing cohort study data resources to accelerate epidemiological research on the influence of religion and spirituality on human health.

Objective: Many studies have documented significant associations between religion and spirituality (R/S) and health, but relatively few prospective analyses exist that can support causal inferences. To date, there has been no systematic analysis of R/S survey items collected in US cohort studies. We conducted a systematic content analysis of all surveys ever fielded in 20 diverse US cohort studies funded by the National Institutes of Health (NIH) to identify all R/S-related items collected from each cohort's baseline survey through 2014.

Perceived spiritual support counteracts the traumatic impact of extreme disasters: Exploration of moderators.

Introduction: Extreme disasters have increased exponentially in recent years and result in threats and traumatic reactions in communities globally. Humans turn to their existential relations for survival following disasters; yet, religion and spirituality (R/S) remains underinvestigated in disaster contexts, with most studies measuring general R/S concepts in Christian samples. To address the resulting gap, this study sought to (a) establish short form, disaster-specific scales of perceived spiritual support (PSS); (b) test the factor's relationships with mental health outcomes; and (c) explore moderators of those relationships.

The Modulation of Cardiac Vagal Tone on Attentional Orienting of Fair-Related Faces: Low HRV is Associated with Faster Attentional Engagement to Fair-Relevant Stimuli.

The current experiment examined the effect of fair-related stimuli on attentional orienting and the role of cardiac vagal tone indexed by heart rate variability (HRV). Neutral faces were associated with fair and unfair offers in the Ultimatum Game (UG). After the UG, participants performed the spatial cueing task in which targets were preceded by face cues that made fair or unfair offers in the UG.

"The Study on Stress, Spirituality, and Health (SSSH): Psychometric Evaluation and Initial Validation of the SSSH Baseline Spirituality Survey".

This paper describes the development and initial psychometric testing of the baseline Spirituality Survey (SS-1) from the Study on Stress, Spirituality, and Health (SSSH) which contained a mixture of items selected from validated existing scales and new items generated to measure important constructs not captured by existing instruments. The purpose was to establish the validity of new and existing measures in our racially/ethnically diverse sample. Psychometric properties of the SS-1 were evaluated using standard psychometric analyses in 4,634 SSSH participants.

Religion, spirituality and diurnal rhythms of salivary cortisol and dehydroepiandrosterone in postmenopausal women.

Background: Religion and spirituality (R/S) are important resources for coping with stress and are hypothesized to influence health outcomes via modulation of the hypothalamic-pituitary-adrenal (HPA) axis, though this has not been evaluated extensively. In this study, we examined associations between several measures of religiosity or spirituality (R/S) and three HPA axis biomarkers: cortisol, dehydroepiandrosterone (DHEA), and cortisol: DHEA ratio.

Methods: Sample included 216 female postmenopausal Nurses' Health Study II participants who provided up to five timed saliva samples: immediately upon awakening, 45 min, 4 h, and 10 h after waking, and prior to going to sleep during a single day in 2013.

Assessment of multiple salivary biomarkers during repetitive transcranial magnetic stimulation (rTMS) treatment for major depression.

Steroid hormones may serve as potential biomarkers of treatment response for major depressive disorder (MDD). Here, we assessed salivary levels of cortisol, dehydroepiandrosterone (DHEA), and DHEA sulfate (DHEA-S), as well as α-amylase activity, across 30 sessions of bilateral repetitive transcranial magnetic stimulation (rTMS) of the dorsolateral prefrontal cortex in MDD patients. While rTMS significantly improved symptoms as measured by three different symptom scales, salivary biomarker levels and their ratios showed no significant changes across sessions.

Microsecond timescale MD simulations at the transition state of HMGR predict remote allosteric residues.

Understanding the mechanisms of enzymatic catalysis requires a detailed understanding of the complex interplay of structure and dynamics of large systems that is a challenge for both experimental and computational approaches. More importantly, the computational demands of QM/MM simulations mean that the dynamics of the reaction can only be considered on a timescale of nanoseconds even though the conformational changes needed to reach the catalytically active state happen on a much slower timescale. Here we demonstrate an alternative approach that uses transition state force fields (TSFFs) derived by the quantum-guided molecular mechanics (Q2MM) method that provides a consistent treatment of the entire system at the classical molecular mechanics level and allows simulations at the microsecond timescale.