J Chem Theory Comput
January 2025
Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamic steering effects during chemical surface dynamics. We present a theoretical approach to the scattering of molecules from metal surfaces that incorporates all nonadiabatic and quantum nuclear effects due to the coupling of the molecular degrees of freedom to the electrons in the metal. This is achieved with the hierarchical equations of motion (HEOM) approach, combined with a matrix product state representation in twin space.
View Article and Find Full Text PDFNeutrophils are peripheral blood-circulating leukocytes that play a pivotal role in host defense against bacterial pathogens which upon activation, they release web-like chromatin structures called neutrophil extracellular traps (NETs). Here, we analyzed and compared the importance of myeloid differentiation factor 88 (MYD88), peptidyl arginine deiminase 4 (PAD4), and gasdermin D (GSDMD) for NET formation in vivo following sepsis and neutrophilia challenge. Injection of lipopolysaccharide (LPS)/E.
View Article and Find Full Text PDFAs people live longer, the population of older adults in need of support continues to expand relative to the available workforce of caregivers, necessitating new solutions to supplement caregiver availability for the physical, cognitive, and social needs of older adults. Robotics and automation present strong possible solutions. Past solutions have typically supported short-term rehabilitation and aging in place, yet many older adults live in skilled nursing facilities (SNFs), a setting reached by relatively little research to date.
View Article and Find Full Text PDFKidney physiology shows diurnal variation, and a disrupted circadian rhythm is associated with kidney disease. However, it remains largely unknown whether glomeruli, the filtering units in the kidney, are under circadian control. Here, we investigated core circadian clock components in glomeruli, together with their rhythmic targets and modes of regulation.
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