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Predicting fragment binding modes using customized Lennard-Jones potentials in short molecular dynamics simulations.
Comput Struct Biotechnol J
December 2024
Department of Medicinal Chemistry, Institute of Pharmacy, Martin-Luther-University of Halle-Wittenberg, Halle (Saale) 06120, Germany.
Reliable in silico prediction of fragment binding modes remains a challenge in current drug design research. Due to their small size and generally low binding affinity, fragments can potentially interact with their target proteins in different ways. In the current study, we propose a workflow aimed at predicting favorable fragment binding sites and binding poses through multiple short molecular dynamics simulations.
View Article and Find Full Text PDFPerson-Specific Analyses of Smartphone Use and Mental Health: An Intensive Longitudinal Study Over One Year.
JMIR Form Res
December 2024
Department of Communication, Stanford University, Stanford, US.
Background: Contrary to popular concerns about the harmful effects of media use on mental health, research on this relationship is ambiguous, stalling advances in theory, interventions, and policy. Scientific explorations of the relationship between media and mental health have mostly found null or small associations, with the results often blamed on the use of cross-sectional study designs or imprecise measures of media use and mental health.
Objective: This exploratory empirical demonstration aimed to answer whether mental health effects are associated with media use experiences by (1) redirecting research investments to granular and intensive longitudinal recordings of digital experiences to build models of media use and mental health for single individuals over the course of one entire year, (2) using new metrics of fragmented media use to propose explanations of mental health effects that will advance person-specific theorizing in media psychology, and (3) identifying combinations of media behaviors and mental health symptoms that may be more useful for studying media effects than single measures of dosage and affect or assessments of clinical symptoms related to specific disorders.
Effects of relative microplastic-biochar sizes and biofilm formation on fragmental microplastic retention in biochar filters.
Environ Res
January 2025
Department of Environmental and Sustainable Engineering, Faculty of Engineering, Chulalongkorn University, 254 Phayathai Road, Pathumwan, Bangkok, 10330, Thailand; Professor Aroon Sorathesn Center of Excellence in Environmental Engineering, Department of Environmental and Sustainable Engineering, Faculty of Engineering, Chulalongkorn University, Bangkok, 10330, Thailand.
Microplastics (MPs) pose significant risks to aquatic life and human health. Conventional water treatment is ineffective in removing MPs, demanding alternative technologies. Biochar exhibits a potential for removing MPs through adsorption and filtration.
View Article and Find Full Text PDFrRNA-derived fragments (rRFs) are a class of emerging post-transcriptional regulators of gene expression likely binding to the transcripts of target genes. However, the lack of knowledge about such targets hinders our understanding of rRF functions or binding mechanisms. The paucity of resources supporting the identification of the targets of rRFs creates a bottleneck in the fast-developing field.
View Article and Find Full Text PDFAssessment of temporal aggregation of Sentinel-2 images on seasonal land cover mapping and its impact on landscape metrics.
Environ Monit Assess
January 2025
Universidad Nacional de Córdoba - Facultad de Ciencias Agropecuarias, X5000HUA, Córdoba, Argentina.
Landscape metrics (LM) play a crucial role in fields such as urban planning, ecology, and environmental research, providing insights into the ecological and functional dynamics of ecosystems. However, in dynamic systems, generating thematic maps for LM analysis poses challenges due to the substantial data volume required and issues such as cloud cover interruptions. The aim of this study was to compare the accuracy of land cover maps produced by three temporal aggregation methods: median reflectance, maximum normalised difference vegetation index (NDVI), and a two-date image stack using Sentinel-2 (S2) and then to analyse their implications for LM calculation.
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