Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein-Ligand Binding Free Energies.

The development of machine-learning (ML) potentials offers significant accuracy improvements compared to molecular mechanics (MM) because of the inclusion of quantum-mechanical effects in molecular interactions. However, ML simulations are several times more computationally demanding than MM simulations, so there is a trade-off between speed and accuracy. One possible compromise are hybrid machine learning/molecular mechanics (ML/MM) approaches with mechanical embedding that treat the intramolecular interactions of the ligand at the ML level and the protein-ligand interactions at the MM level.

Plasma microRNA signatures predict prognosis in canine osteosarcoma patients.

Appendicular central osteosarcoma (OSA) is a common and highly aggressive tumour in dogs. Metastatic disease to the lungs is common and even with chemotherapy the prognosis is generally poor. However, few cases survive well beyond reported median survival times.

Interpersonal Continuity of Care May Help Delay Progression to Type 2 Diabetes.

Background: The association between interpersonal continuity of care (CoC) and progression from the prediabetic state to Type 2 Diabetes (T2D) remains unknown.

Aim: To evaluate the association between interpersonal CoC and the progression to T2D among persons with prediabetes.

Design And Setting: A retrospective cohort study using electronic health record (EHR) data from 6620 patients at Geisinger, a large rural health care system in Danville, PA.

TOURISM study (Treatment Outcomes in UteRIne SarcoMa): a 10-year retrospective evaluation of practice in the UK.

Background: Although rare, uterine sarcomas account for a high proportion of uterine cancer mortality. Treatment options and robust trial data are limited.

Objectives: The TOURISM study (Treatment Outcomes in UteRIne SarcoMa) is a UK-wide study by the National Oncology Trainees Collaborative for Healthcare Research which aimed to characterise this patient cohort.

Association of rurality and decreased continuity of care prior to a diagnosis of prediabetes.

Purpose: To assess trends in continuity of care (COC) by geographic context (i.e., rural vs urban) among a cohort of persons with prediabetes prior to and after diagnosis of prediabetes.