Ligand Reorganization for End-Point Binding Free Energy Calculations: Identifying Preferred Poses of Fentanyls in the μ Opioid Receptor.

We have developed a method that uses energy landscapes of unbound and bound ligands to compute reorganization free energies for end-point binding free-energy calculations. The method is applied to our previous simulations of fentanyl derivatives bound to the μ opioid receptor in different orientations. Whereas the mean interaction energy provides an ambiguous ranking of binding poses, interaction entropy and ligand reorganization strongly penalize geometric decoys such that native poses observed in CryoEM structures are best ranked.

Hospital-level volume in extracorporeal membrane oxygenation cases and death or disability at 6 months.

Objective: Extracorporeal membrane oxygenation (ECMO) is a high-risk procedure with significant morbidity and mortality and there is an uncertain volume-outcome relationship, especially regarding long-term functional outcomes. The aim of this study was to examine the association between ECMO centre volume and long-term death and disability outcomes.

Design Setting And Participants: This is a registry-embedded observational cohort study.

Preparing Australian diabetes educators for practice: workforce perceptions of the credentialling pathway.

The Australian Credentialled Diabetes Educator (CDE) registered trademark signifies quality care and education to those with diabetes. A review of the Australian Diabetes Educators Association (ADEA) CDE pathway was undertaken to ensure the quality of the CDE credential. The purpose of this study was to examine perceptions of the diabetes education workforce on the current pathway for educating and qualifying CDEs for practice.

Examining the Emotional and Physical Health Impact in Users of Open-Source Automated Insulin Delivery and Sources of Support: Qualitative Analysis of Patient Narratives.

Background: Although commercially developed automated insulin delivery (AID) systems have recently been approved and become available in a limited number of countries, they are not universally available, accessible, or affordable. Therefore, open-source AID systems, cocreated by an online community of people with diabetes and their families behind the hashtag #WeAreNotWaiting, have become increasingly popular.

Objective: This study focused on examining the lived experiences, physical and emotional health implications of people with diabetes following the initiation of open-source AID systems, their perceived challenges, and their sources of support, which have not been explored in the existing literature.