Publications by authors named "D Unruh"

Chirality has garnered significant attention in the scientific community since its discovery by Louis Pasteur over a century ago. It has been showing a profound impact on chemical, biomedical, and materials sciences. Significant progress has been made in controlling molecular chirality, as evidenced by the several Nobel Prizes in chemistry awarded in this area, particularly for advancements in the asymmetric catalytic synthesis of molecules with central and axial chirality.

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Research indicates young individuals with traumatic brain injuries (TBI) in juvenile justice settings lack essential support, mainly due to staff members' insufficient knowledge and skills in TBI-related areas stemming from a lack of relevant professional development. This study aimed to improve services for justice-involved youths with TBI in juvenile correction facilities by establishing empirically validated core competencies tailored to their needs. Through a Delphi study involving experts in juvenile services, juvenile corrections, TBI, transition services, and professional development, we identified and refined a set of 44 competencies distributed across six domains: knowledge (12 competencies), screening (6 competencies), eligibility (3 competencies), assessment (4 competencies), intervention (10 competencies), and community reentry (9 competencies).

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Listeria monocytogenes is a pathogen frequently associated with ready-to-eat (RTE) meat and poultry products. Nitrite is a key antimicrobial additive that can offer some degree of protection against L. monocytogenes when included in meat product formulations.

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The selective formation of antimony-carbon bonds via organic superbase catalysis under metal- and salt-free conditions is reported. This novel approach utilizes electron-deficient stibine, Sb(CF), to give upon base-catalyzed reactions with weakly acidic aromatic and heteroaromatic hydrocarbons access to a range of new aromatic and heteroaromatic stibines, respectively, with loss of CHF. Also, the significantly less electron-deficient stibines, PhSbCF and PhSb(CF) smoothly underwent base-catalyzed exchange reactions with a range of terminal alkynes to generate the stibines of formulae PhSb(C≡CPh), and PhSbC≡CR [R=CH, CH-NO, COOEt, CHCl, CHNEt, CHOSiMe, Sb(CH)], respectively.

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Accurately predicting protein behavior across diverse pH environments remains a significant challenge in biomolecular simulations. Existing constant-pH molecular dynamics (CpHMD) algorithms are limited to fixed-charge force fields, hindering their application to biomolecular systems described by permanent atomic multipoles or induced dipoles. This work overcomes these limitations by introducing the first polarizable CpHMD algorithm in the context of the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field.

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