Beyond Detection: Towards Actionable Sensing Research in Clinical Mental Healthcare.

Researchers in ubiquitous computing have long promised that passive sensing will revolutionize mental health measurement by detecting individuals in a population experiencing a mental health disorder or specific symptoms. Recent work suggests that detection tools do not generalize well when trained and tested in more heterogeneous samples. In this work, we contribute a narrative review and findings from two studies with 41 mental health clinicians to understand these generalization challenges.

Mg binding to coenzyme A.

Magnesium (Mg), the second most abundant intracellular cation, plays a crucial role in cellular functions. In this study, we investigate the interaction between Mg and coenzyme A (CoA), a thiol-containing cofactor central to cellular metabolism also involved in protein modifications. Isothermal titration calorimetry revealed a 1:1 binding stoichiometry between Mg and free CoA under biologically relevant conditions.

Kinetic and dynamical properties of truncated hemoglobins of the Antarctic bacterium Pseudoalteromonas haloplanktis TAC125.

Due to the low temperature, the Antarctic marine environment is challenging for protein functioning. Cold-adapted organisms have evolved proteins endowed with higher flexibility and lower stability in comparison to their thermophilic homologs, resulting in enhanced reaction rates at low temperatures. The Antarctic bacterium Pseudoalteromonas haloplanktis TAC125 (PhTAC125) genome is one of the few examples of coexistence of multiple hemoglobin genes encoding, among others, two constitutively transcribed 2/2 hemoglobins (2/2Hbs), also named truncated Hbs (TrHbs), belonging to the Group II (or O), annotated as PSHAa0030 and PSHAa2217.

Opportunities and Challenges for Augmented Reality in Family Caregiving: Qualitative Video Elicitation Study.

Background: Although family caregivers play a critical role in care delivery, research has shown that they face significant physical, emotional, and informational challenges. One promising avenue to address some of caregivers' unmet needs is via the design of digital technologies that support caregivers' complex portfolio of responsibilities. Augmented reality (AR) applications, specifically, offer new affordances to aid caregivers as they perform care tasks in the home.

Mechanism of Peroxynitrite Interaction with Ferric Nitrobindin: A Computational Study.

Nitrobindins (Nbs) are all-β-barrel heme proteins present along the evolutionary ladder. They display a highly solvent-exposed ferric heme group with the iron atom being coordinated by the proximal His residue and a water molecule at the distal position. Ferric nitrobindins (Nb(III)) play a role in the conversion of toxic peroxynitrite (ONOO) to harmless nitrate, with the value of the second-order rate constant being similar to those of most heme proteins.

Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach.

Machine learning (ML) methods have reached high accuracy levels for the prediction of in vacuo molecular properties. However, the simulation of large systems solely through ML methods (such as those based on neural network potentials) is still a challenge. In this context, one of the most promising frameworks for integrating ML schemes in the simulation of complex molecular systems are the so-called ML/MM methods.

Proximal ligand tunes active site structure and reactivity in bacterial L. monocytogenes coproheme ferrochelatase.

Ferrochelatases catalyze the insertion of ferrous iron into the porphyrin during the heme b biosynthesis pathway, which is fundamental for both prokaryotes and eukaryotes. Interestingly, in the active site of ferrochelatases, the proximal ligand coordinating the porphyrin iron of the product is not conserved, and its catalytic role is still unclear. Here we compare the L.

Catalytic Mechanism of Methionine Sulfoxide Reductase A.

The oxidation of Met to methionine sulfoxide (MetSO) by oxidants such as hydrogen peroxide, hypochlorite, or peroxynitrite has profound effects on protein function. This modification can be reversed by methionine sulfoxide reductases (msr). In the context of pathogen infection, the reduction of oxidized proteins gains significance due to microbial oxidative damage generated by the immune system.

A stress-sensitive frontostriatal circuit supporting effortful reward-seeking behavior.

Effort valuation-a process for selecting actions based on the anticipated value of rewarding outcomes and expectations about the work required to obtain them-plays a fundamental role in decision-making. Effort valuation is disrupted in chronic stress states and is supported by the anterior cingulate cortex (ACC), but the circuit-level mechanisms by which the ACC regulates effort-based decision-making are unclear. Here, we show that ACC neurons projecting to the nucleus accumbens (ACC-NAc) play a critical role in effort valuation behavior in mice.

The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter.

Challenging the basis of our chemical intuition, recent experimental evidence reveals the presence of a new type of intrinsic fluorescence in biomolecules that exists even in the absence of aromatic or electronically conjugated chemical compounds. The origin of this phenomenon has remained elusive so far. In the present study, we identify a mechanism underlying this new type of fluorescence in different biological aggregates.

Acquired Alterations in Nucleus Accumbens Responsiveness to a Cocaine-Paired Discriminative Stimulus Preceding Rats' Daily Cocaine Consumption.

Resumption of drug taking is a primary focus for substance use disorder research and can be triggered by drug-associated environmental stimuli. The Nucleus Accumbens (NAc) is a key brain region which guides motivated behavior and is implicated in resumption. There remains a pressing need to characterize NAc neurons' responsiveness to drug associated stimuli during withdrawal and abstinence.

Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands.

The determination of minimum free energy pathways (MFEP) is one of the most widely used strategies to study reactive processes. For chemical reactions in complex environments, the combination of quantum mechanics (QM) with a molecular mechanics (MM) representation is usually necessary in a hybrid QM/MM framework. However, even within the QM/MM approximation, the affordable sampling of the phase space is, in general, quite restricted.

Lateral preoptic area glutamate neurons relay nociceptive information to the ventral tegmental area.

The ventral tegmental area (VTA) has been proposed to play a role in pain, but the brain structures modulating VTA activity in response to nociceptive stimuli remain unclear. Here, we demonstrate that the lateral preoptic area (LPO) glutamate neurons relay nociceptive information to the VTA. These LPO glutamatergic neurons synapsing on VTA neurons respond to nociceptive stimulation and conditioned stimuli predicting nociceptive stimulation and also mediate aversion.

Nitric oxide binding to ferrous nitrobindins: A computer simulation investigation.

Nitrobindins (Nbs) represent an evolutionary conserved all-β-barrel heme-proteins displaying a highly solvent-exposed heme-Fe(III) atom, coordinated by a proximal His residue. Interestingly, even if the distal side is exposed to the solvent, the value of the second order rate constants for ligand binding to the ferrous derivative is almost one order of magnitude lower than those reported for myoglobins (Mbs). Noteworthy, nitric oxide binding to the sixth coordination position of the heme-Fe(II)-atom causes the cleavage or the severe weakening of the proximal His-Fe(II) bond.

Understanding Mental Health Clinicians' Perceptions and Concerns Regarding Using Passive Patient-Generated Health Data for Clinical Decision-Making: Qualitative Semistructured Interview Study.

Background: Digital health-tracking tools are changing mental health care by giving patients the ability to collect passively measured patient-generated health data (PGHD; ie, data collected from connected devices with little to no patient effort). Although there are existing clinical guidelines for how mental health clinicians should use more traditional, active forms of PGHD for clinical decision-making, there is less clarity on how passive PGHD can be used.

Objective: We conducted a qualitative study to understand mental health clinicians' perceptions and concerns regarding the use of technology-enabled, passively collected PGHD for clinical decision-making.

Binding mechanism of disulfide species to ferric hemeproteins: The case of metmyoglobin.

The interactions of the heme iron of hemeproteins with sulfide and disulfide compounds are of potential interest as physiological signaling processes. While the interaction with hydrogen sulfide has been described computationally and experimentally, the reaction with disulfide, and specifically the molecular mechanism for ligand binding has not been studied in detail. In this work, we study the association process for disulfane and its conjugate base disulfanide at different pH conditions.

Autocatalytic Mechanism in the Anaerobic Reduction of Metmyoglobin by Sulfide Species.

The mechanism of the metal centered reduction of metmyoglobin (MbFe) by sulfide species (HS/HS) under an argon atmosphere has been studied by a combination of spectroscopic, kinetic, and computational methods. Asymmetric S-shaped time-traces for the formation of MbFe at varying ratios of excess sulfide were observed at pH 5.3 < pH < 8.

A Unique Mode of Coenzyme A Binding to the Nucleotide Binding Pocket of Human Metastasis Suppressor NME1.

Coenzyme A (CoA) is a key cellular metabolite which participates in diverse metabolic pathways, regulation of gene expression and the antioxidant defense mechanism. Human NME1 (hNME1), which is a moonlighting protein, was identified as a major CoA-binding protein. Biochemical studies showed that hNME1 is regulated by CoA through both covalent and non-covalent binding, which leads to a decrease in the hNME1 nucleoside diphosphate kinase (NDPK) activity.

Reduction of metmyoglobin by inorganic disulfide species.

The mechanism of the metal centered reduction of metmyoglobin (MbFe) by inorganic disulfide species has been studied by combined spectroscopic and kinetic analyses, under argon atmosphere. The process is kinetically characterized by biexponential time traces, for variable ratios of excess disulfide to protein, in the pH interval 6.6-8.

The role of the distal cavity in carbon monoxide stabilization in the coproheme decarboxylase enzyme from C. diphtheriae.

This work focuses on the carbon monoxide adducts of the wild-type and selected variants of the coproheme decarboxylase from actinobacterial Corynebacterium diphtheriae complexed with coproheme, monovinyl monopropionyl deuteroheme (MMD), and heme b. The UV - vis and resonance Raman spectroscopies together with the molecular dynamics simulations clearly show that the wild-type coproheme-CO adduct is characterized by two CO conformers, one hydrogen-bonded to the distal H118 residue and the other showing a weak polar interaction with the distal cavity. Instead, upon conversion to heme b, i.

Augmented Reality in Real-time Telemedicine and Telementoring: Scoping Review.

Background: Over the last decade, augmented reality (AR) has emerged in health care as a tool for visualizing data and enhancing simulation learning. AR, which has largely been explored for communication and collaboration in nonhealth contexts, could play a role in shaping future remote medical services and training. This review summarized existing studies implementing AR in real-time telemedicine and telementoring to create a foundation for health care providers and technology developers to understand future opportunities in remote care and education.

Perceptions About Augmented Reality in Remote Medical Care: Interview Study of Emergency Telemedicine Providers.

Background: Augmented reality (AR) and virtual reality (VR) have increasingly appeared in the medical literature in the past decade, with AR recently being studied for its potential role in remote health care delivery and communication. Recent literature describes AR's implementation in real-time telemedicine contexts across multiple specialties and settings, with remote emergency services in particular using AR to enhance disaster support and simulation education. Despite the introduction of AR in the medical literature and its potential to shape the future of remote medical services, studies have yet to investigate the perspectives of telemedicine providers regarding this novel technology.

Multiple oxidative post-translational modifications of human glutamine synthetase mediate peroxynitrite-dependent enzyme inactivation and aggregation.

Glutamine synthetase (GS), which catalyzes the ATP-dependent synthesis of L-glutamine from L-glutamate and ammonia, is a ubiquitous and conserved enzyme that plays a pivotal role in nitrogen metabolism across all life domains. In vertebrates, GS is highly expressed in astrocytes, where its activity sustains the glutamate-glutamine cycle at glutamatergic synapses and is thus essential for maintaining brain homeostasis. In fact, decreased GS levels or activity have been associated with neurodegenerative diseases, with these alterations attributed to oxidative post-translational modifications of the protein, in particular tyrosine nitration.