CHAMPION: Chalmers Hierarchical Atomic, Molecular, Polymeric & Ionic Analysis Toolkit

We present CHAMPION: a software developed to automatically detect time-dependent bonds between atoms based on their dynamics, classify the local graph topology around them, and analyze the physicochemical properties of these topologies by statistical physics. In stark contrast to methodologies where bonds are detected based on static conditions such as cut-off distances, CHAMPION considers pairs of atoms to be bound only if they move together and act as a bound pair over time. Furthermore, the time-dependent global bond graph is possible to split into dynamically shifting connected components or subgraphs around a certain chemical motif and thereby allow the physicochemical properties of each such topology to be analyzed by statistical physics. Applicable to condensed matter and liquids in general, and electrolytes in particular, this allows both quantitative and qualitative descriptions of local structure, as well as dynamical processes such as speciation and diffusion. We present here a detailed overview of CHAMPION, including its underlying methodology, implementation and capabilities.Comment: 11 pages, 8 figure

Developmental implications of prenatal opioid exposure among school-aged children: a mixed methods and community-initiated analysis

Abstract Background Growing research points to potential long-term developmental implications of prenatal opioid exposure for children. Yet, polysubstance use and adverse childhood experiences are raised as potential confounders. Further, there is a lack of data on school-age children and the children’s strengths. Methods Parents and caregivers of children with prenatal opioid exposure worked with the study team to design, collect, and descriptively analyze mixed method data. Data were collected through survey (n = 148) and two focus groups (n = 15) from a convenience sample in mostly West Virginia and Massachusetts. Results Nearly half of the children in the sample were diagnosed with multiple developmental delays, behavioral health conditions, and specific learning disorders. Roughly 85% of children have behavioral challenges. Associations between prenatal opioid exposure and negative developmental outcomes did not vary by type of opioid nor by polysubstance use, while controlling for adverse childhood experiences. Importantly, over 80% of families also reported their child’s strengths, including empathy, social magnetism, and their resilience. Conclusions The challenges for children born with prenatal opioid exposure may extend into school-age. The results are consistent with prior research on younger children, suggesting a need for best practices for caring for these children beyond the neonatal stage