494 research outputs found
Accurate prediction of dynamic protein-ligand binding using P-score ranking
Proteinâligand binding prediction typically relies on docking methodologies and associated scoring functions to propose the binding mode of a ligand in a biological target. Significant challenges are associated with this approach, including the flexibility of the proteinâligand system, solvent-mediated interactions, and associated entropy changes. In addition, scoring functions are only weakly accurate due to the short time required for calculating enthalpic and entropic binding interactions. The workflow described here attempts to address these limitations by combining supervised molecular dynamics with dynamical averaging quantum mechanics fragment molecular orbital. This combination significantly increased the ability to predict the experimental binding structure of proteinâligand complexes independent from the starting position of the ligands or the binding site conformation. We found that the predictive power could be enhanced by combining the residence time and interaction energies as descriptors in a novel scoring function named the P-score. This is illustrated using six different proteinâligand targets as case studies.</p
Accurate prediction of dynamic protein-ligand binding using P-score ranking
Proteinâligand binding prediction typically relies on docking methodologies and associated scoring functions to propose the binding mode of a ligand in a biological target. Significant challenges are associated with this approach, including the flexibility of the proteinâligand system, solvent-mediated interactions, and associated entropy changes. In addition, scoring functions are only weakly accurate due to the short time required for calculating enthalpic and entropic binding interactions. The workflow described here attempts to address these limitations by combining supervised molecular dynamics with dynamical averaging quantum mechanics fragment molecular orbital. This combination significantly increased the ability to predict the experimental binding structure of proteinâligand complexes independent from the starting position of the ligands or the binding site conformation. We found that the predictive power could be enhanced by combining the residence time and interaction energies as descriptors in a novel scoring function named the P-score. This is illustrated using six different proteinâligand targets as case studies.</p
COVID-19 lockdown induces disease-mitigating structural changes in mobility networks
In the wake of the COVID-19 pandemic many countries implemented containment
measures to reduce disease transmission. Studies using digital data sources
show that the mobility of individuals was effectively reduced in multiple
countries. However, it remains unclear whether these reductions caused deeper
structural changes in mobility networks, and how such changes may affect
dynamic processes on the network. Here we use movement data of mobile phone
users to show that mobility in Germany has not only been reduced considerably:
Lockdown measures caused substantial and long-lasting structural changes in the
mobility network. We find that long-distance travel was reduced
disproportionately strongly. The trimming of long-range network connectivity
leads to a more local, clustered network and a moderation of the "small-world"
effect. We demonstrate that these structural changes have a considerable effect
on epidemic spreading processes by "flattening" the epidemic curve and delaying
the spread to geographically distant regions.Comment: 20 pages, 8 figure
Valorisation of Effluents from Anaerobic Digestion as Single Cell Protein â Focus on Safe Gas Supply
Analyzing the link between anxiety and eating behavior as a potential pathway to eating-related health outcomes
Anxiety is a widespread phenomenon that affects various behaviors. We want to analyze in how far anxiety is connected to eating behaviors since this is one potential pathway to understanding eating-related health outcomes like obesity or eating disorders. We used data from the population-based LIFE-Adult-Study (n = 5019) to analyze the connection between anxiety (GAD-7) and the three dimensions of eating behaviors (FEV)-Cognitive Restraint, Disinhibition, and Hunger-while controlling for sociodemographic variables, smoking, physical activity, personality, and social support. Multivariate regression analyses showed significant positive associations between anxiety and Disinhibition as well as Hunger, but not between anxiety and Cognitive Restraint. Interventions that help individuals to better regulate and cope with anxiety, could be one potential pathway to reducing eating disorders and obesity in the population
From START to FINISH : the influence of osmotic stress on the cell cycle
Peer reviewedPublisher PD
Different areas of chronic stress and their associations with depression
Background: Research shows a connection between stress and depression, but there is little differentiation between areas of stress, making it difficult to identify and address specific areas in the context of public health measures. We utilized a multi-dimensional approach to chronic stress to better understand the relationship between different areas of stress and depression. Methods: We conducted linear regression analyses and used data from a sub-sample of the LIFE-Adult-Study (N = 1008) to analyze the connection between nine different areas of chronic stress (TICS) and depression (CES-D). In the second analysis, we controlled for sociodemographic variables, personality, physical activity, and social support. Results: There was a significant positive association between the stress domains Excessive Demands from Work, Lack of Social Recognition, Social Isolation, and Chronic Worrying and depression and a significant negative association between Pressure to Perform and depression. After adding control variables, only Pressure to Perform, Social Isolation, and Chronic Worrying remained significant predictors. Conclusions: By focusing on the connections between chronic stress and depression, researchers can help identify the areas that matter most and contribute to the creation of meaningful and efficient interventions. On the basis of our results, measures for the prevention of depression that focus on the reduction of worrying and social isolation are recommended
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