Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a workflow to model the adsorption and reaction of molecules on surfaces using quantum computing algorithms. We develop and compare two local embedding methods for the systematic determination of active spaces. These methods are automated and based on the physics of molecule-surface interactions and yield systematically improvable active spaces. Furthermore, to reduce the quantum resources required for the simulation of the selected active spaces using quantum algorithms, we introduce a technique for exact and automated circuit simplification. This technique is applicable to a broad class of quantum circuits and critical to enable demonstration on near-term quantum devices. We apply the proposed combination of active-space selection and circuit simplification to the dissociation of water on a magnesium surface using classical simulators and quantum hardware. Our study identifies reactions of molecules on surfaces, in conjunction with the proposed algorithmic workflow, as a promising research direction in the field of quantum computing applied to materials science.

Radiation of the plant pyridoxal 5'-phosphate (PLP)-dependent aromatic l-amino acid decarboxylase (AAAD) family has yielded an array of paralogous enzymes exhibiting divergent substrate preferences and catalytic mechanisms. Plant AAADs catalyze either the decarboxylation or decarboxylation-dependent oxidative deamination of aromatic l-amino acids to produce aromatic monoamines or aromatic acetaldehydes, respectively. These compounds serve as key precursors for the biosynthesis of several important classes of plant natural products, including indole alkaloids, benzylisoquinoline alkaloids, hydroxycinnamic acid amides, phenylacetaldehyde-derived floral volatiles, and tyrosol derivatives. Here, we present the crystal structures of four functionally distinct plant AAAD paralogs. Through structural and functional analyses, we identify variable structural features of the substrate-binding pocket that underlie the divergent evolution of substrate selectivity toward indole, phenyl, or hydroxyphenyl amino acids in plant AAADs. Moreover, we describe two mechanistic classes of independently arising mutations in AAAD paralogs leading to the convergent evolution of the derived aldehyde synthase activity. Applying knowledge learned from this study, we successfully engineered a shortened benzylisoquinoline alkaloid pathway to produce (S)-norcoclaurine in yeast. This work highlights the pliability of the AAAD fold that allows change of substrate selectivity and access to alternative catalytic mechanisms with only a few mutations.

"HSR20-114: Impact of Social Determinants of Health on Unplanned Acute Care Service Utilization for Patients With Hematologic Malignancies" published on 20 Mar 2020 by National Comprehensive Cancer Network.

Since 2014, a SLAC-Aarhus-Ferrara-CalPoly collaboration augmented by members of ANL and MIT has performed electron and positron channeling experiments using bent silicon crystals at the SLAC End Station A Test Beam as well as the FACET accelerator test facility. These experiments have revealed a remarkable channeling efficiency of about 24% under our conditions. Volume reflection is even more efficient with almost the whole beam taking part in the reflection process. A positron experiment demonstrated quasi-channeling oscillations for the first time at high beam energy. In our most recent experiment we measured the spectrum of gamma radiation for crystal orientations covering channeling and volume reflection. This series of experiments supports the development of more advanced crystalline devices capable e.g. of producing narrow-band gamma rays with electron beams or studying the interaction of the electrons with the wakefields generated in the crystal at high beam intensity.

According to the Centers for Disease Control and Prevention, suicide is the second leading cause of death in American teenagers, and is a growing public health concern. This study uses multivariable logistic regression to investigate the independent relationship between suicide ideation and sleep duration in teenagers using the 2015 Youth Behavior Risk Surveillance Study, controlling for demographic, behavioral, and other factors found to be associated. Sleep durations of 4-5 hours and 6-7 hours per night were associated with approximately 75-80% and 20-40% increased adjusted odds of suicide ideation, as compared to teens sleeping the recommended 8 hours or more, and should be considered as a potential important indicator for adolescent suicidal ideation in primary-care screens.

Background: To determine the prevalence of intestinal S. aureus colonization of patients at a large teaching hospital and determine the molecular characteristics of the identified strains. The second objective of this research was to determine risk factors associated with S. aureus intestinal colonization. Methods: A cross-sectional study of 781 specimens from inpatients and outpatients at the University of Iowa Hospitals and Clinics Clinical Microbiology Laboratory was conducted. S. aureus was identified using traditional culture methodologies. Methicillin-resistance was determined via PCR of the mecA gene. PVL PCR, spa typing, and antimicrobial sensitivity testing were also done. A nested case-control study was done on a subset of patients with all colonized patients defined as cases and non-colonized controls. Medical record abstractions were done to identify risk factors for intestinal colonization in the nested study. Results: Out of 625 patients included in the final study, 58 were positive for S. aureus (9.3%). One isolate was positive for the PVL gene. A high number of isolates were resistant to multiple antibiotics including oxacillin (43.1%), erythromycin (51.7%), and levofloxacin (41.4%). All isolates were susceptible to vancomycin, daptomycin, linezolid, and quinupristin-dalfopristin. In the nested study, having a disease or condition of the gastrointestinal tract significantly increased the odds of intestinal colonization (OR: 1.96, 95% CI: 1.04-3.7; aOR: 13.9, 95% CI: 1.67-115.7). No other variables were significantly associated with increased odds of colonization. Conclusions: S. aureus was identified from the stool of patients at the University of Iowa Hospitals and Clinics, with a large number of those isolates being resistant to antibiotics and may serve a reservoir for subsequent infections as well as asymptomatic transmission.

The study objective was to determine the prevalence of Staphylococcus aureus colonisation in the nares and oropharynx of healthy persons and identify any risk factors associated with such S. aureus colonisation. In total 263 participants (177 adults and 86 minors) comprising 95 families were enrolled in a year-long prospective cohort study from one urban and one rural county in eastern Iowa, USA, through local newspaper advertisements and email lists and through the Keokuk Rural Health Study. Potential risk factors including demographic factors, medical history, farming and healthcare exposure were assessed. Among the participants, 25.4% of adults and 36.1% minors carried S. aureus in their nares and 37.9% of adults carried it in their oropharynx. The overall prevalence was 44.1% among adults and 36.1% for minors. Having at least one positive environmental site for S. aureus in the family home was associated with colonisation (prevalence ratio: 1.34, 95% CI: 1.07-1.66). The sensitivity of the oropharyngeal cultures was greater than that of the nares cultures (86.1% compared with 58.2%, respectively). In conclusion, the nares and oropharynx are both important colonisation sites for healthy community members and the presence of S. aureus in the home environment is associated with an increased probability of colonisation.

Black and navy beans (Phaseolus vulgaris L.) are economically important crops for US Agriculture and provide nutritious food for humans. These crops are predominantly grown in Colorado, Idaho, Michigan, Nebraska, North Dakota, and Washington states. We are interested in introducing these crops in Virginia as alternative summer crops. Four cultivars each of black (Eclipse, T-39, Zenith and Zorro) and navy bean (Alapena, Avalanche, Norstar, and Vista) were grown in the field at Randolph Farm of Virginia State University in Ettrick, Virginia during 2016. We planted these twice (May 26 and June 30) by using two inter-row spacings (37.5 and 75 cm). Results indicated that yields of black bean (1691 kg/ha) didn't differ significantly from that of navy bean (1402 kg/ha). Effects of cultivars and row spacings were not significant. Seed yield for May planting date (883 kg/ha) was significantly lower than that for June planting (2210 kg/ha). Concentrations of protein, P, K, Ca, Mg, S, Al, B, Cu, Fe, Mn, fructose, glucose, sucrose, raffinose, stachyose, verbascose, total sugar, insoluble dietary fiber, and total dietary fiber in black and navy bean seeds were not different. Black bean had significantly higher soluble dietary fiber concentration (4.46%) as compared to navy bean (3.68%). Nutritional quality traits of black and navy bean seed produced in Virginia compared well with values in the literature. Based on desirable seed yield levels and nutritional quality, it was concluded that black and navy bean are potential new/alternate crops for Virginia and adjoining areas in the mid-Atlantic region of United States of America.

BACKGROUND:Direct-acting oral anticoagulants (DOACs), which have gained approval for stroke prevention in nonvalvular atrial fibrillation and treatment of venous thromboembolism, have become increasingly preferred over warfarin given their predictable pharmacodynamics, lack of required monitoring, and superior outcomes. Direct-acting oral anticoagulants have been shown to be associated with an increased frequency of gastrointestinal bleeding compared with warfarin, but the severity and characteristics of gastrointestinal bleeding in these patients is poorly understood. METHODS:We retrospectively evaluated electronic medical records of patients with gastrointestinal bleeding (n = 8496) from 2010-2016. We identified 61 patients with gastrointestinal bleeding episodes while treated with DOACs (rivaroxaban, dabigatran, or apixaban) and 123 patients with gastrointestinal bleeding while taking warfarin. We randomly selected a control group of 296 patients with gastrointestinal bleeding who were not receiving anticoagulation treatment from the same sample. Outcomes included the need for hospitalization, blood transfusion, endoscopic or surgical intervention, and 30-day mortality. RESULTS:The DOAC and warfarin groups were similar in terms of age and underlying comorbidity (assessed using the Charlson Comorbidity Index), but the DOAC group had greater concomitant aspirin use. Gastrointestinal bleeding was classified as upper (n = 186), lower (n = 88), anorectal (n = 183), small bowel (n = 9), and indeterminate (n = 14). After adjusting for differences in baseline variables, the DOAC group had fewer hospitalizations and required fewer transfusions than the warfarin group. The DOAC and control groups were not statistically different for all outcomes. There were no significant mortality differences among groups. CONCLUSION:Although prior studies have shown a higher frequency of gastrointestinal bleeding in patients treated with DOACs compared with warfarin, our data suggest that gastrointestinal bleeding in patients taking DOACs may be less severe. These differences occurred despite significantly greater concomitant aspirin use in the DOAC group compared with warfarin users.

We sought to assess the relationship between the frequency of urine drug monitoring (UDM) and adherence to prescribed buprenorphine/naloxone therapy, and use of illicit substances, non-prescribed opiates or benzodiazepines. Patients prescribed buprenorphine/naloxone were included if they had ≥2 urine samples (separated by ≥6 months) assessed between 2013 and 2016. Baseline and final samples were classified as positive or negative for: buprenorphine, and for any illicit substance, for non-prescribed opiates/synthetic opioids, and for benzodiazepines. Adjusted odds ratios (aOR) and 95% confidence intervals (CI) were calculated using multiple logistic regression analysis with the following independent variables: gender, age decade, primary payor, geographic region, year tested, buprenorphine dose, and frequency of UDM. Because data were obtained from a de-identified database, this study was not submitted for IRB review. For 6,900 patients in the analysis, the rate of negative urines for buprenorphine was lower in the final urine compared to the baseline urines (10% vs 8%) and for the final sample, patients with ≥1 sample/month were significantly less likely to be negative for buprenorphine than those with 1 sample/3 months (10% vs 6%; aOR, 0.53; 95% CI, 0.41-0.70 for 1/month vs 1/3 months). A non-prescribed opiate was detected in 16% and 11% of first and last samples respectively, with the largest decline observed in those with the most frequent UDM testing (23% vs. 11%). A non-prescribed benzodiazepine was detected in 19% and 16% of first and last samples respectively, with the largest decline observed in those with the most frequent UDM testing (27% vs. 19%). Frequent urine drug monitoring may have the potential to increase adherence to prescribed buprenorphine/naloxone and decrease the use of non-prescribed opiates and benzodiazepines.

Background: The ramifications of inadequate nurse staffing may have serious consequences due to reimbursement policies.Purpose: To determine the effects of registered nurse staffing on hospital-acquired conditions in cardiac surgery patients.Method: Data from the 2009 to 2011 Nationwide Inpatient Sample were used to construct a propensity score-matched cohort. Multivariate regressions were performed to compare the probability, length of stay, mortality, and costs of three common hospital-acquired conditions between low- and high-staffing hospitals.Results: A total of 439,365 patients in low-staffing hospitals were 1:1 matched to patients in high-staffing hospitals. High-staffing hospitals had 10% to 25% fewer cases (adjusted odds ratio [AOR] 0.75-0.90, p<.0001), 5% to 20% lower mortality (AOR 0.80-0.95, p<.0001), and 4% to 6% shorter length of stay (coefficient -0.06 to -0.04, p<.0001). The costs for patients with hospital-acquired conditions were 13% to 17% greater in high-staffing hospitals (coefficient 0.13-0.17, p<.0001).Conclusions: Alternatives to the current staffing and reimbursement policies should be considered to reduce hospital-acquired conditions.

Background to the audit: The London cancer network guidelines for breast cancer recommend that for patients receiving adjuvant/neoadjuvant regimes such as FEC100-T or EC90-T, five days G-CSF primary prophylaxis D2-6 be given.1

Oral opioid therapy is widely used in pain management. This study evaluated the relationship between patient characteristics and the use of illicit substances assessed by urine drug monitoring in patients prescribed opioid medications. Urine samples from patients prescribed ≥1 opioid medication were analyzed using liquid chromatography/tandem mass spectrometry. Samples were tested for the presence of illicit substances (including cocaine metabolite [benzoylecgonine], heroin metabolite [6-MAM], marijuana metabolite [THC], MDMA, and phencyclidine). Adjusted odds ratios (aOR) and 95% confidence intervals (CI) were calculated using multiple logistic regression analysis with the following independent variables: sex, age decade, geographic region, and primary payer. Between January 2013 and June 2015, a total of 450,018 samples were tested, of which 46,592 (10.4%) were positive for ≥1 illicit substance(s). Marijuana (38,158 [12.2%] samples) and cocaine (8574 [2.0%] samples) were the most commonly detected illicit substances, whereas heroin was detected in only 1649 samples and no other illicit substances were detected in >125 samples. The factors most strongly associated with likelihood of detecting an illicit substance were sex (men, 13.1% vs women, 8.2%; aOR, 1.76; 95% CI, 1.73-1.80), age (progressive decrease from 18.3% for 20-29 years of age to 0.4% for 80-99 years; aOR for 80-99 years compared with 20-29 years was 0.02; 95% CI, 0.01-0.03), and primary payer (highest rate for Medicaid [16.4%] and lowest rate for Medicare [8.1%] compared with self-pay [12.5%]; aOR for Medicaid was 1.34; 95% CI, 1.29-1.38; aOR for Medicare was 0.63; 95% CI, 0.61-0.65). Among patients prescribed opioid medications, use of illicit substances was common and varied with patient characteristics. Understanding factors associated with the likelihood of positive urine testing for illicit substances may better inform strategies for using urine drug testing in the clinical management of patients on prescribed opiate therapy. Support: Ameritox Ltd.

We present the experimental data and analysis of experiments conducted at SLAC National Accelerator Laboratory investigating the processes of channeling, volume-reflection and volume-capture along the (111) plane in a strongly bent quasimosaic silicon crystal. These phenomena were investigated at 5 energies: 3.35, 4.2, 6.3, 10.5, and 14.0 GeV with a crystal with bending radius of 0.15 m, corresponding to curvatures of 0.053, 0.066, 0.099, 0.16, and 0.22 times the critical curvature, respectively. Based on the parameters of fitting functions we have extracted important parameters describing the channeling process such as the dechanneling length, the angle of volume reflection, the surface transmission, and the widths of the distribution of channeled particles parallel and orthogonal to the plane.

Medication monitoring is recommended for patients prescribed an opioid for an extended period. This study evaluated the relationship between the prescribed dose of hydrocodone and the likelihood of finding hydrocodone or its metabolites with urine testing. Urine samples submitted to the laboratory between January 2013 and June 2015 from patients documented on the laboratory requisition to have been prescribed hydrocodone as their sole opiate medication were analyzed. The first sample obtained from each patient was tested for the presence of hydrocodone and its metabolites using liquid chromatography/tandem mass spectrometry. Samples were classified as positive for hydrocodone if parent drug and/or metabolite(s) were confirmed and negative if neither were detected. Adjusted odds ratio (aOR) and 95% confidence interval (CI) were calculated using multiple logistic regression analysis with the following independent variables: sex, age decade, primary payor, geographic region, year tested, and dose category. Of 178,582 unique samples analyzed, 28.4% were classified as negative for hydrocodone. Demographic factors most strongly associated with potential nonadherence were age (highest rate for age 20-29 years [37.6%] and lowest rate for age ≥60 years [23.2%]) and payor type (highest rate for Medicaid [36.2%] and lowest rates for workers’ compensation [25.0%] and commercial insurance [25.4%]). The rate of potential nonadherence decreased as prescribed hydrocodone dose increased, from 37.1% for patients prescribed 5 to 20 mg/day to 17.5% for those prescribed 60 to 120 mg/day (aOR, 0.35; 95% CI, 0.34-0.37). Among patients prescribed hydrocodone, potential nonadherence was common and varied with both patient characteristics and with prescribed dose. Understanding factors associated with potential nonadherence may inform strategies to use urine drug monitoring to better manage patients and improve treatment outcomes. Support: Ameritox Ltd.

Simultaneous distillation-extraction (SDE) combines, in a single step, hydro-distillation of volatiles from a sample with continuous solvent extraction of the solutes dissolved in the aqueous distillate. The solvent extract containing the isolated flavour volatiles can be subsequently analysed by gas chromatography. The technique is applicable to compounds possessing a wide range of volatility, but it is suitable neither for compounds of low volatility (e.g. vanillin), nor for highly volatile materials (e.g. methanethiol). The present guidelines concern the isolation of flavouring substances by simultaneous distillation-extraction (SDE), based on the experience of the authors in laboratories of the flavour industry. Copyright © 2014 John Wiley & Sons, Ltd.

BACKGROUND Nonoperative management of traumatic blunt splenic injury is preferred over splenectomy because of improved outcomes and reduced complications. However, variability in treatment is previously reported with respect to hospital profit types and ownership. METHODS Our study objectives were to investigate the past decade’s trends in pediatric splenic injury management and to determine whether previously reported disparities by hospital type have changed. We analyzed data from the Kid’s Inpatient Database from Healthcare Cost and Utility Project for Years 2000, 2003, 2006, and 2009. Multivariable logistic regression was used to investigate the likelihood of receiving splenectomy in different hospital profit and ownership types. Patients 18 years and younger admitted with blunt splenic injury (DRG International Classification of Diseases—9th Rev.—Clinical Modification code 865) were included. Treatment was dichotomized into nonoperative management, defined as initial attempt at nonoperative management, and operative management, defined as splenectomy within 1 day of admission. RESULTS Of 17,044 patient records, 11,893 participants were studied. Not-for-profit hospitals demonstrated a higher rate of nonoperative management than for-profit hospitals in 2000 (83.8% vs. 71.0 %). Both not-for-profit and for-profit hospitals increased the use of nonoperative management, with a narrower disparity observed by 2009 (87.5% vs. 84.6%). The use of splenectomy was reduced significantly between 2000 and 2003 (odds ratio, 0.66; weighted 95% confidence interval, 0.54–0.81). The rate of nonoperative management in children’s hospitals remained very high across the study period (98.6% in 2009) and continued to be the benchmark for pediatric spleen injury management. CONCLUSION Improvement was observed in nonoperative management rates for pediatric spleen injuries in both not-for-profit and for-profit hospitals. However, general hospitals still fail to reach the target of 90% nonoperative management. Further investigations are needed to facilitate optimal management of such children in general hospitals. LEVELS OF EVIDENCE Epidemiologic and prognostic study, level III.