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Evaluation of synaptotagmin-1 action models by all-atom molecular dynamics simulations.
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Institute of Neurophysiology, Charité - Universitätsmedizin Berlin, Corporate Member of Freie Universität Berlin and Humboldt-Universität zu Berlin, Germany.
Neurotransmitter release is triggered in microseconds by the two C domains of the Ca sensor synaptotagmin-1 and by SNARE complexes, which form four-helix bundles that bridge the vesicle and plasma membranes. The synaptotagmin-1 CB domain binds to the SNARE complex via a 'primary interface', but the mechanism that couples Ca-sensing to membrane fusion is unknown. Widespread models postulate that the synaptotagmin-1 Ca-binding loops accelerate membrane fusion by inducing membrane curvature, perturbing lipid bilayers or helping bridge the membranes, but these models do not seem compatible with SNARE binding through the primary interface, which orients the Ca-binding loops away from the fusion site.
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Department of Chemistry and Biochemistry, University of Texas at Arlington, Arlington, Texas 76019, United States.
Integrating machine learning potentials (MLPs) with quantum mechanical/molecular mechanical (QM/MM) free energy simulations has emerged as a powerful approach for studying enzymatic catalysis. However, its practical application has been hindered by the time-consuming process of generating the necessary training, validation, and test data for MLP models through QM/MM simulations. Furthermore, the entire process needs to be repeated for each specific enzyme system and reaction.
View Article and Find Full Text PDFThe Utility of the Radiocapitellar View in Pediatric Medial Epicondyle Fracture Evaluation.
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Division of Sports Medicine, Boston Children's Hospital, Boston, MA.
Background: Anteroposterior (AP) and lateral radiographs often underestimate displacement in medial epicondyle fractures, further complicating the already debated operative indications. The radiocapitellar (RC) view is an alternative radiograph that allows for the separation of the humeroradial and humeroulnar joints. This study investigates the utility of the RC view in measuring displacement and identifying the need for operative intervention in pediatric medial epicondyle fractures.
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