Improving Bond Dissociations of Reactive Machine Learning Potentials through Physics-Constrained Data Augmentation.

In the field of computational chemistry, predicting bond dissociation energies (BDEs) presents well-known challenges, particularly due to the multireference character of reactive systems. Many chemical reactions involve configurations where single-reference methods fall short, as the electronic structure can significantly change during bond breaking. As generating training data for partially broken bonds is a challenging task, even state-of-the-art reactive machine learning interatomic potentials (MLIPs) often fail to predict reliable BDEs and smooth dissociation curves.

Pay-it-forward strategy reduced HPV vaccine delay and increased uptake among catch-up age girls: A randomized clinical trial.

Background: Catch-up HPV vaccination is challenging in many low and middle-income countries (LMICs). Pay-it-forward offers an individual a subsidized vaccine, then an opportunity to donate to help others access vaccinations. Our randomized control trial assessed the effectiveness of pay-it-forward in improving HPV vaccination among girls aged 15-18 years in China.

From Breaking Bad to Breaking Bonds-Mass Spectrometry in the Classroom.

We describe a workshop that prompts chemistry students in the final 2 years of secondary school to apply their understanding of modern analytical chemistry techniques to a 'real world' example. The scenario used is that of a forensic science laboratory that has been asked to determine the structure of an illicit compound, Revisomed (methamphetamine) being sold as a revision aid, and seized by police. Over the course of an hour, the students use a combination of infrared (IR) spectroscopy, liquid chromatography (LC), high-resolution mass spectrometry (MS) and nuclear magnetic resonance (NMR) spectroscopy data to determine the structure of Revisomed from first principles.

Comparison of clinical and radiological outcomes of three-column lumbar osteotomies with and without interbody cages for adult spinal deformity.

Background Context: Correcting sagittal malalignment in adult spinal deformity (ASD) is a challenging task, often requiring complex surgical interventions like pedicle subtraction osteotomies (PSOs). Different types of three-column osteotomies (3COs), including Schwab 3, Schwab 4, Schwab 4 with interbody cages, and the "sandwich" technique, aim to optimize alignment and fusion outcomes. The role of interbody cages in enhancing fusion and segmental correction remains unclear.

Comparative Analysis of Outcomes in Adult Spinal Deformity Patients with Proximal Junctional Kyphosis or Failure Initially Fused to Upper Versus Lower Thoracic Spine.

Patients with proximal junctional kyphosis (PJK) or failure (PJF) may demonstrate disparate outcomes and recovery when fused to the upper (UT) versus lower (LT) thoracic spine. Few studies have distinguished the reoperation and recovery abilities of patients with PJK or PJF when fused to the upper (UT) versus lower (LT) thoracic spine. Adult spine deformity patients ≥ 18 yrs with preoperative and 5-year (5Y) data fused to the sacrum/pelvis were included.

Small Molecule Modulators of β-arrestins.

Unlabelled: β-arrestins (βarrs) are key regulators of G protein-coupled receptors (GPCRs), essential for modulating signaling pathways and physiological processes. While current pharmacological strategies target GPCR orthosteric and allosteric sites, as well as G protein transducers, comparable tools for studying βarrs are lacking. Here, we present the discovery and characterization of novel small-molecule allosteric inhibitors of βarrs through comprehensive biophysical, biochemical, pharmacological, and structural analyses.

Use of Supplemental Rod Constructs in Adult Spinal Deformity Surgery: A Review.

Adult spinal deformity comprises a heterogeneous group of disorders that primarily affects older patients and can have a significant negative affect on health-related quality of life. Operative treatment for adult spinal deformity typically entails posterior instrumented fusions that have demonstrated the potential to significantly improve health-related quality of life outcomes. However, until fusion is achieved, the instrumentation providing structural support is subject to repetitive cyclical loading that disproportionately fatigues high-stress areas and can result in instrumentation failure.

The gap between surgeon goal and achieved sagittal alignment in adult cervical spine deformity surgery.

Objective: Malalignment following cervical spine deformity (CSD) surgery can negatively impact outcomes and increase complications. Despite the growing ability to plan alignment, it remains unclear whether preoperative goals are achieved with surgery. The objective of this study was to assess how good surgeons are at achieving their preoperative goal alignment following CSD surgery.

Redefining Clinically Significant Blood Loss in Complex Adult Spine Deformity Surgery.

Study Design: Retrospective analysis of prospectively-collected data.

Objective: This study aims to define clinically relevant blood loss in adult spinal deformity (ASD) surgery.

Background: Current definitions of excessive blood loss following spine surgery are highly variable and may be suboptimal in predicting adverse events (AE).

Systematic review of interventions to promote colorectal cancer screening: Benchmarking effect sizes and screening rates.

Objective: The effectiveness of behavioral interventions is typically evaluated relative to control conditions using null hypothesis significance testing (i.e., < .

Have We Made Advancements in Optimizing Surgical Outcomes and Enhancing Recovery for Patients With High-Risk Adult Spinal Deformity Over Time?

Background And Objectives: The spectrum of patients requiring adult spinal deformity (ASD) surgery is highly variable in baseline (BL) risk such as age, frailty, and deformity severity. Although improvements have been realized in ASD surgery over the past decade, it is unknown whether these carry over to high-risk patients. We aim to determine temporal differences in outcomes at 2 years after ASD surgery in patients stratified by BL risk.

When is staging complex adult spinal deformity advantageous? Identifying subsets of patients who benefit from staged interventions.

Objective: The objective of this study was to identify baseline patient and surgical factors predictive of optimal outcomes in staged versus same-day combined-approach surgery.

Methods: Adult spinal deformity (ASD) patients with baseline and perioperative (by 6 weeks) data were stratified based on single-stage (same-day) or multistage (staged) surgery, excluding planned multiple hospitalizations. Means comparison analyses were used to assess baseline demographic, radiographic, and surgical differences between cohorts.

Data Generation for Machine Learning Interatomic Potentials and Beyond.

The field of data-driven chemistry is undergoing an evolution, driven by innovations in machine learning models for predicting molecular properties and behavior. Recent strides in ML-based interatomic potentials have paved the way for accurate modeling of diverse chemical and structural properties at the atomic level. The key determinant defining MLIP reliability remains the quality of the training data.

Fractional curve following adult idiopathic scoliosis correction: impact of curve magnitude on postoperative outcomes.

Objective: The goal of this study was to assess the impact of fractional curve (FC) severity on curve progression and postoperative outcomes in patients undergoing adult idiopathic scoliosis (AdIS) correction.

Methods: Patients with AdIS who had preoperative coronal plane deformity and who had undergone thoracolumbar fusion with a lowermost instrumented vertebra (LIV) between L1 and L4 were included. Patients were stratified by 6-week postoperative FC severity (small FC, ≤ 40th percentile, large FC, ≥ 60th percentile of the entire cohort; calculated as the Cobb angle between LIV and S1) and age groups.

Impact of Knee Osteoarthritis and Arthroplasty on Full Body Sagittal Alignment in Adult Spinal Deformity Patients.

Study Design: Retrospective analysis of prospectively collected data.

Objective: This study evaluates the impact of knee osteoarthritis (OA) and knee arthroplasty on alignments and patient-reported outcomes measures (PROMS) of patients undergoing adult spinal deformity (ASD) corrective surgery.

Background: The relationship between knee OA and spinal alignment in patients with ASD is incompletely understood.

Which components of the global alignment proportionality score have the greatest impact on outcomes in adult spinal deformity corrective surgery?

Purpose: To investigate the impact of the Global Alignment and Proportion (GAP) score components on patient outcomes in Adult Spine Deformity (ASD) surgery.

Methods: Patients included underwent assessment via the GAP score and its individual components: pelvic version (GAP PV), lumbar lordosis (GAP LL), lumbar distribution index (GAP LDI) and spinopelvic component (GAP SP). Multivariable analyses assessed the association between alignment in these components and clinical outcomes in ASD patients.

Frail patients require instrumentation of a more proximal vertebra for a successful outcome after surgery for adult spine deformity.

Aims: The aim of this study was to investigate the impact of the level of upper instrumented vertebra (UIV) in frail patients undergoing surgery for adult spine deformity (ASD).

Methods: Patients with adult spinal deformity who had undergone T9-to-pelvis fusion were stratified using the ASD-Modified Frailty Index into not frail, frail, and severely frail categories. ASD was defined as at least one of: scoliosis ≥ 20°, sagittal vertical axis (SVA) ≥ 5 cm, or pelvic tilt ≥ 25°.