1,072 research outputs found

    The integrated DL_POLY/DL_FIELD/DL_ANALYSER software platform for molecular dynamics simulations for exploration of the synthonic interactions in saturated benzoic acid/hexane solutions

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    Three separately developed software Molecular Dynamics packages at Daresbury Laboratory, namely DL_FIELD (DL_F), DL_POLY and DL_ANALYSER, have been integrated to form an efficient computational infrastructure to investigate the detailed solution chemistry of saturated benzoic acid in hexane solutions. These software capabilities are demonstrated, in combination with the Synthonic Engineering tools and density functional theory (DFT) calculations, to assess the extent that the solute-solute intermolecular synthonic interactions in solution mirrors the synthons in the crystal structure. The results show that the majority of the COOH groups are forming OH … O H-bonds, which are a combination of classic OH … O homo-dimers and three membered H-bonding clusters. The formation of pi-pi stacking interactions is observed, but in far fewer numbers than observed for the OH … O interactions. The DFT simulations of the IR spectra of the multiple benzoic acid aggregates extracted from the MD trajectories provides further in-depth analysis of previously published IR data, by matching simulated peaks to the experimental peaks, hence identifying the exact bonding modes that are responsible for such peaks. This study demonstrates the value of a multi-scale and multi-technique approach to exploring the molecular transition pathway from solution to crystal structure

    'Because my brain isn't as active as it should be, my eyes don't always see': a qualitative exploration of the stress process for those living with posterior cortical atrophy.

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    OBJECTIVES: To explore the stress process for individuals living with posterior cortical atrophy (PCA) and their families. DESIGN: A qualitative study using in-depth semi-structured dyadic and individual interviews with people living with a diagnosis of PCA and a family carer. Interview transcripts were thematically analysed. SETTING: Participants' homes. PARTICIPANTS: 20 individuals in the mild to moderate stages of PCA and 20 family carers. FINDINGS: Three major themes were identified: (1) the diagnostic journey: mostly an unsettling and convoluted process, owing to the early age of onset, rarity and atypical symptom profile of PCA. (2) Interactions with the physical environment: profound difficulties with functional and leisure activities were usually compensated for with adaptations maximising familiarity or simplicity. (3) Implications within the psychosocial environment: symptoms impacted individuals' sense of independence and identity and required reallocations of roles and responsibilities. Ongoing uncertainties and the progressive nature of PCA caused most dyads to take a 'one day at a time' approach to coping. Relatively well-preserved insight and memory were a benefit and burden, as individuals shared the illness experience with family members and also compared their current situation to pre-diagnosis. The experience was framed by background and contextual factors and understood within an ever-changing temporal context. CONCLUSION: The stress process in PCA is characterised by uncertainty and unpredictability from diagnosis through to ongoing management. The provision of tailored information about cortical visual problems and associated functional difficulties, time-sensitive environmental adaptations to help those with PCA to identify what and where things are and psychosocial interventions for the marital/family unit as a whole would be useful to improve both functional status and psychological well-being. Future research exploring (1) stress and coping in the later stages of PCA and (2) the nature and impact of visual impairment(s) in typical Alzheimer's disease would be worthwhile

    FMRI resting slow fluctuations correlate with the activity of fast cortico-cortical physiological connections

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    Recording of slow spontaneous fluctuations at rest using functional magnetic resonance imaging (fMRI) allows distinct long-range cortical networks to be identified. The neuronal basis of connectivity as assessed by resting-state fMRI still needs to be fully clarified, considering that these signals are an indirect measure of neuronal activity, reflecting slow local variations in de-oxyhaemoglobin concentration. Here, we combined fMRI with multifocal transcranial magnetic stimulation (TMS), a technique that allows the investigation of the causal neurophysiological interactions occurring in specific cortico-cortical connections. We investigated whether the physiological properties of parieto-frontal circuits mapped with short-latency multifocal TMS at rest may have some relationship with the resting-state fMRI measures of specific resting-state functional networks (RSNs). Results showed that the activity of fast cortico-cortical physiological interactions occurring in the millisecond range correlated selectively with the coupling of fMRI slow oscillations within the same cortical areas that form part of the dorsal attention network, i.e., the attention system believed to be involved in reorientation of attention. We conclude that resting-state fMRI ongoing slow fluctuations likely reflect the interaction of underlying physiological cortico-cortical connections

    A Study of Brain Networks Associated with Swallowing Using Graph-Theoretical Approaches

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    Functional connectivity between brain regions during swallowing tasks is still not well understood. Understanding these complex interactions is of great interest from both a scientific and a clinical perspective. In this study, functional magnetic resonance imaging (fMRI) was utilized to study brain functional networks during voluntary saliva swallowing in twenty-two adult healthy subjects (all females, 23.1±1.52 years of age). To construct these functional connections, we computed mean partial correlation matrices over ninety brain regions for each participant. Two regions were determined to be functionally connected if their correlation was above a certain threshold. These correlation matrices were then analyzed using graph-theoretical approaches. In particular, we considered several network measures for the whole brain and for swallowing-related brain regions. The results have shown that significant pairwise functional connections were, mostly, either local and intra-hemispheric or symmetrically inter-hemispheric. Furthermore, we showed that all human brain functional network, although varying in some degree, had typical small-world properties as compared to regular networks and random networks. These properties allow information transfer within the network at a relatively high efficiency. Swallowing-related brain regions also had higher values for some of the network measures in comparison to when these measures were calculated for the whole brain. The current results warrant further investigation of graph-theoretical approaches as a potential tool for understanding the neural basis of dysphagia. © 2013 Luan et al

    Live-cell imaging of alkyne-tagged small biomolecules by stimulated Raman scattering

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    Sensitive and specific visualization of small biomolecules in living systems is highly challenging. We report stimulated Raman-scattering imaging of alkyne tags as a general strategy for studying a broad spectrum of small biomolecules in live cells and animals. We demonstrate this technique by tracking alkyne-bearing drugs in mouse tissues and visualizing de novo synthesis of DNA, RNA, proteins, phospholipids and triglycerides through metabolic incorporation of alkyne-tagged small precursors
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