Bootstrap Embedding for Molecules in Extended Basis Sets.

Quantum embedding methods are powerful tools to exploit the locality of electron correlation, but thus far many wave function-in-wave function methods have focused on small (e.g., minimal) basis sets.

Medical Misinformation and Quality of Public Video Content on Cannabis for Chronic Pain Management: A Cross-Sectional Analysis of the YouTube Platform.

Background: As cannabis legalization expands nationally and globally, its use for chronic pain increases, prompting people to seek information on social media platforms like YouTube. This study evaluates the accuracy and quality of information of popular YouTube videos on cannabis for chronic pain.

Methods: Using search terms related to cannabis for pain, the top 66 videos by view count were selected.

MP2-Based Composite Extrapolation Schemes Can Predict Core-Ionization Energies for First-Row Elements with Coupled-Cluster Level Accuracy.

X-ray photoelectron spectroscopy (XPS) measures core-electron binding energies (CEBEs) to reveal element-specific insights into the chemical environment and bonding. Accurate theoretical CEBE prediction aids XPS interpretation but requires proper modeling of orbital relaxation and electron correlation upon core-ionization. This work systematically investigates basis set selection for extrapolation to the complete basis set limit of CEBEs from ΔMP2 and ΔCC energies across 94 -edges in diverse organic molecules.

Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals.

Vibrational heat-bath configuration interaction (VHCI)-a selected configuration interaction technique for vibrational structure theory-has recently been developed in two independent works [J. H. Fetherolf and T.

Electrocardiographic Associations of Cardiac Biomarkers and Cardiac Magnetic Resonance Measures of Fibrosis in the Multiethnic Study of Atherosclerosis (MESA).

Abnormalities in myocardial substrate, including diffuse and replacement fibrosis, increase the risk of cardiovascular disease (CVD). Data are sparse on whether electrocardiogram (ECG) measures, coupled with circulating biomarkers, may aid in identifying cardiac fibrosis. This study aimed to determine whether 12-lead ECG and biomarkers together augment the prediction of cardiac fibrosis in participants who are free of known CVD.

Association of cardiac troponin T and growth differentiation factor 15 with replacement and interstitial cardiac fibrosis in community dwelling adults: The multi-ethnic study of atherosclerosis.

Background: Subclinical abnormalities in myocardial structure (stage B heart failure) may be identified by cardiac and non-organ specific biomarkers. The associations of high-sensitivity cardiac troponin T (hs-cTnT) and growth differentiation factor-15 (GDF-15) with cardiac magnetic resonance imaging (CMR) interstitial fibrosis (extracellular volume [ECV]) is unknown and for GDF-15 the association with replacement (late gadolinium enhancement [LGE]) is also unknown. GDF-15 is a systemic biomarker also released by myocytes associated with fibrosis and inflammation.

Selected ocular dimensions of three penguin species.

Penguins (Spheniscidae) are a diverse clade of flightless, marine birds. Their eyes, likely a primary driver of behaviour, have been noted to have anatomic adaptations to their amphibious lifestyle. In particular, they have a relatively flat cornea, which would make the transition from a subaerial to a submarine environment require less accommodative effort.

Impact of Glucagon-Like Peptide 1 Receptor Agonists in Patients with Hemoglobin A1c of 9% or Greater.

Glucagon-like peptide-1 receptor agonists (GLP-1 agonists) are effective hemoglobin A1c (HbA1c) and weight-lowering agents. The treatment effect is unknown in patients with HbA1c of 9% or greater. The purpose of this study was to evaluate glycemic control and weight loss after adding a GLP-1 agonist in patients with a baseline HbA1c of 9% (75 mmol/mol) or greater.

Placental Neutrophil Infiltration Associated with Tobacco Exposure but Not Development of Bronchopulmonary Dysplasia.

Objective: In utero inflammation is associated with bronchopulmonary dysplasia (BPD) in preterm infants. We hypothesized that maternal tobacco exposure (TE) might induce placental neutrophil infiltration, increasing the risk for BPD. Study design: We compared the composite outcome of BPD and death in a prospective pilot study of TE and no-TE mothers and their infants born <32 weeks.

IgG4-related prostatitis manifesting as urinary obstruction in a 28-year-old male.

Background: Immunoglobulin G4-related disease (IgG4-RD) is a systemic lymphoproliferative disorder characterized by elevated serum IgG4 levels and tumefactive lesions that can involve nearly every organ system. Involvement of the prostate is rare but has been reported in limited cases.

Case Presentation: A 28-year-old man of Asian descent with a history of sinusitis and priapism presented to hospital with rigors and voiding symptoms.

Interventions for Frailty Among Older Adults With Cardiovascular Disease: JACC State-of-the-Art Review.

With the aging of the world's population, a large proportion of patients seen in cardiovascular practice are older adults, but many patients also exhibit signs of physical frailty. Cardiovascular disease and frailty are interdependent and have the same physiological underpinning that predisposes to the progression of both disease processes. Frailty can be defined as a phenomenon of increased vulnerability to stressors due to decreased physiological reserves in older patients and thus leads to poor clinical outcomes after cardiovascular insults.

The influence of heart failure on clinical and economic outcomes among older adults ≥75 years of age with acute myocardial infarction.

Background: We aimed to evaluate the influence of heart failure (HF) on clinical and economic outcomes among older adults ≥75 years of age during their acute myocardial infarction (AMI) admission in large population-based study from the United States. We also evaluated the clinical characteristics associated with the presence of HF and the predictors of mortality, healthcare utilization, and cost among older adults with AMI.

Methods: From January 1, 2000, to December 31, 2016, AMI admission was identified using the primary diagnosis and concomitant HF was identified using any non-primary diagnoses in the Premier Healthcare Database.

Serum Biomarkers are Associated With Atherosclerotic Cardiovascular Disease Among Patients With Nonalcoholic Fatty Liver Disease Undergoing Elective Angiography.

Background & Aims: Cardiovascular disease is the most common cause of death among patients with nonalcoholic fatty liver disease (NAFLD). We assessed select cardiac biomarker associations for existing or future coronary artery disease (CAD) risk in patients with NAFLD.

Methods: Patients with/without NAFLD undergoing elective cardiac angiography were prospectively enrolled.

Primary pure carcinoid tumor of the testis: Radiology, pathology and molecular correlation.

We describe a case of a primary carcinoid tumor of the testis in a 35-year-old man as an incidental finding. Testicular ultrasound showed a 1.1 cm hypoechoic/isoechoic mass with some calcification in the left testicle.

Accurate Electronic Excitation Energies in Full-Valence Active Space via Bootstrap Embedding.

Fragment embedding has been widely used to circumvent the high computational scaling of using accurate electron correlation methods to describe the electronic ground states of molecules and materials. However, similar applications that utilize fragment embedding to treat electronic excited states are comparably less reported in the literature. The challenge here is twofold.

Bootstrap embedding with an unrestricted mean-field bath.

A suite of quantum embedding methods have recently been developed where the Schmidt decomposition is applied to the full system wavefunction to derive basis states that preserve the entanglement between the fragment and the bath. The quality of these methods can depend heavily on the quality of the initial full system wavefunction. Most of these methods, including bootstrap embedding (BE) [M.

Bootstrap Embedding For Large Molecular Systems.

Recent developments in quantum embedding theories have provided attractive approaches to correlated calculations for large systems. In this work, we extend our previous work [ , , 4497-4506; , , 6368-6374] on bootstrap embedding (BE) to enable correlated ab initio calculations at the coupled cluster with singles and doubles (CCSD) level for large molecules. We introduce several new algorithmic developments that significantly reduce the computational cost of BE, while maintaining its accuracy.

Pharmacodynamics, pharmacokinetics, and safety of single-dose subcutaneous administration of selatogrel, a novel P2Y12 receptor antagonist, in patients with chronic coronary syndromes.

Aims: To study the pharmacodynamics and pharmacokinetics of selatogrel, a novel P2Y12 receptor antagonist for subcutaneous administration, in patients with chronic coronary syndromes (CCS).

Methods And Results: In this double-blind, randomized study of 345 patients with CCS on background oral antiplatelet therapy, subcutaneous selatogrel (8 mg, n = 114; or 16 mg, n = 115) was compared with placebo (n = 116) (ClinicalTrials.gov: NCT03384966).

Effects of vorapaxar on clot characteristics, coagulation, inflammation, and platelet and endothelial function in patients treated with mono- and dual-antiplatelet therapy.

Background: Vorapaxar is indicated with standard antiplatelet therapy (APT) in patients with a history of myocardial infarction (MI) or peripheral arterial disease (PAD).

Objectives: To evaluate the comparative effects of vorapaxar on platelet-fibrin clot characteristics (PFCC), coagulation, inflammation, and platelet and endothelial function during treatment with daily 81 mg aspirin (A), 75 mg clopidogrel (C), both (C + A), or neither.

Methods: Thrombelastography, conventional platelet aggregation (PA), ex vivo endothelial function by ENDOPAT, coagulation, platelet activation/inflammation marked by urinary 11-dehydrothromboxane B (UTxB ) and safety were determined in patients who were APT naïve (n = 21), on C (n = 8), on A (n = 29), and on A + C (n = 23) during 1 month of vorapaxar therapy and 1 month of offset.

Bootstrap Embedding for Molecules.

Fragment embedding is one way to circumvent the high computational scaling of accurate electron correlation methods. The challenge of applying fragment embedding to molecular systems primarily lies in the strong entanglement and correlation that prevent accurate fragmentation across chemical bonds. Recently, Schmidt decomposition has been shown effective for embedding fragments that are strongly coupled to a bath in several model systems.

Using SCF metadynamics to extend density matrix embedding theory to excited states.

A new framework based on density matrix embedding theory (DMET) capable of directly targeting excited electronic states is proposed and implemented. DMET has previously been shown to be an effective method of calculating the ground state energies of systems exhibiting strong static correlation but has never been applied to calculate excited state energies. In this work, the Schmidt decomposition is applied directly on excited states, approximated by higher lying self-consistent field solutions.

Standardized Team-Based Care for Cardiogenic Shock.

Background: Cardiogenic shock (CS) is a multifactorial, hemodynamically complex syndrome associated with high mortality. Despite advances in reperfusion and mechanical circulatory support, management remains highly variable and outcomes poor.

Objectives: This study investigated whether a standardized team-based approach can improve outcomes in CS and whether a risk score can guide clinical decision making.

Silicon nitride enhances osteoprogenitor cell growth and differentiation via increased surface energy and formation of amide and nanocrystalline HA for craniofacial reconstruction.

The bioactive silicon nitride (SiN) has been FDA cleared for use as spinal intervertebral arthrodesis devices. Because its surface properties promote bone ongrowth and ingrowth, it also has the potential to benefit craniofacial reconstruction. Thus, the aim of this work was to determine whether the surface properties of SiN could enhance the osteoblast cell growth, differentiation and nucleation of hydroxyapatite (HA) crystals compared to conventional implant materials such as titanium (Ti) and polyether ether ketone (PEEK).