Pathogenic gating pore current conducted by autism-related mutations in the NaV1.2 brain sodium channel.

Autism spectrum disorder (ASD) is a complex neurodevelopmental condition characterized by social and communication deficits and repetitive behaviors. The genetic heterogeneity of ASD presents a challenge to the development of an effective treatment targeting the underlying molecular defects. ASD gating charge mutations in the KCNQ/KV7 potassium channel cause gating pore currents (Igp) and impair action potential (AP) firing of dopaminergic neurons in brain slices. Here, we investigated ASD gating charge mutations of the voltage-gated SCN2A/NaV1.2 brain sodium channel, which ranked high among the ion channel genes with mutations in individuals with ASD. Our results show that ASD mutations in the gating charges R2 in Domain-II (R853Q), and R1 (R1626Q) and R2 (R1629H) in Domain-IV of NaV1.2 caused Igp in the resting state of ~0.1% of the amplitude of central pore current. The R1626Q mutant also caused significant changes in the voltage dependence of fast inactivation, and the R1629H mutant conducted proton-selective Igp. These potentially pathogenic Igp were exacerbated by the absence of the extracellular Mg2+ and Ca2+. In silico simulation of the effects of these mutations in a conductance-based single-compartment cortical neuron model suggests that the inward Igp reduces the time to peak for the first AP in a train, increases AP rates during a train of stimuli, and reduces the interstimulus interval between consecutive APs, consistent with increased neural excitability and altered input/output relationships. Understanding this common pathophysiological mechanism among different voltage-gated ion channels at the circuit level will give insights into the underlying mechanisms of ASD.

Inherent-state melting and the onset of glassy dynamics in two-dimensional supercooled liquids.

Below the onset temperature To, the equilibrium relaxation time of most glass-forming liquids exhibits glassy dynamics characterized by a super-Arrhenius temperature dependence. In this supercooled regime, the relaxation dynamics also proceeds through localized elastic excitations corresponding to hopping events between inherent states, i.e., potential-energy-minimizing configurations of the liquid. Despite its importance in distinguishing the supercooled regime from the high-temperature regime, the microscopic origin of To is not yet known. Here, we construct a theory for the onset temperature in two dimensions and find that an inherent-state melting transition, described by the binding-unbinding transition of dipolar elastic excitations, delineates the supercooled regime from the high-temperature regime. The corresponding melting transition temperature is in good agreement with the onset temperature found in various two-dimensional (2D) atomistic models of glass formers and an experimental binary colloidal system confined to a water-air interface. Additionally, we find the predictions for the renormalized elastic moduli to agree with the experimentally observed values for the latter 2D colloidal system. We further discuss the predictions of our theory on the displacement and density correlations at supercooled conditions, which are consistent with observations of the Mermin-Wagner fluctuations in experiments and molecular simulations.

What Puts the "Tribo" in Triboelectricity?

An enduring question in science has been why sliding plays a major role in the triboelectric generation of static electricity-the "tribo" in triboelectricity. We provide here a general explanation which is rooted in established science. When sliding is taking place, there is symmetry breaking due to elastic shear, so the front of the sliding body experiences different elastic strains from the back. Consequently the polarization and associated charges at the front and back are not the same, and the difference between the two leads to current flow similar to the difference in air pressure above and below a plane's wing leading to lift. Specific calculations are provided which show good agreement with prior experimental measurements of size and shape dependencies, and reasonable quantitative agreement with experimental current measurements.

On the sensitivity of computed partial charges toward basis set and (exchange-)correlation treatment.

Partial charges are a central concept in general chemistry and chemical biology, yet dozens of different computational definitions exist. In prior work [Cho et al., ChemPhysChem 21, 688-696 (2020)], we showed that these can be reduced to at most three 'principal components of ionicity'. The present study addressed the dependence of computed partial charges q on 1-particle basis set and (for WFT methods) n -particle correlation treatment or (for DFT methods) exchange-correlation functional, for several representative partial charge definitions such as QTAIM, Hirshfeld, Hirshfeld-I, HLY (electrostatic), NPA, and GAPT. Our findings show that semi-empirical double hybrids can closely approach the CCSD(T) 'gold standard' for this property. In fact, owing to an error compensation in MP2, CCSD partial charges are further away from CCSD(T) than is MP2. The nonlocal correlation is important, especially when there is a substantial amount of nonlocal exchange. Employing range separation proves to be "mostly" not advantageous, while global hybrids perform optimally for 20%-30% Hartree-Fock exchange across all charge types. Basis set convergence analysis shows that an augmented triple-zeta heavy-aug-cc-pV(T+d)Z basis set or a partially augmented jun-cc-pV(T+d)Z basis set is sufficient for Hirshfeld, Hirshfeld-I, HLY, and GAPT charges. In contrast, QTAIM and NPA display slower basis set convergence. It is noteworthy that for both NPA and QTAIM, HF exhibits markedly slower basis set convergence than the correlation components of MP2 and CCSD. Triples corrections in CCSD(T), denoted as CCSD(T)-CCSD, exhibit even faster basis set convergence.

Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning.

Accurate prediction of atomic partial charges with high-level quantum mechanics (QM) methods suffers from high computational cost. Numerous feature-engineered machine learning (ML)-based predictors with favorable computability and reliability have been developed as alternatives. However, extensive expertise effort was needed for feature engineering of atom chemical environment, which may consequently introduce domain bias. In this study, SuperAtomicCharge, a data-driven deep graph learning framework, was proposed to predict three important types of partial charges (i.e. RESP, DDEC4 and DDEC78) derived from high-level QM calculations based on the structures of molecules. SuperAtomicCharge was designed to simultaneously exploit the 2D and 3D structural information of molecules, which was proved to be an effective way to improve the prediction accuracy of the model. Moreover, a simple transfer learning strategy and a multitask learning strategy based on self-supervised descriptors were also employed to further improve the prediction accuracy of the proposed model. Compared with the latest baselines, including one GNN-based predictor and two ML-based predictors, SuperAtomicCharge showed better performance on all the three external test sets and had better usability and portability. Furthermore, the QM partial charges of new molecules predicted by SuperAtomicCharge can be efficiently used in drug design applications such as structure-based virtual screening, where the predicted RESP and DDEC4 charges of new molecules showed more robust scoring and screening power than the commonly used partial charges. Finally, two tools including an online server (http://cadd.zju.edu.cn/deepchargepredictor) and the source code command lines (https://github.com/zjujdj/SuperAtomicCharge) were developed for the easy access of the SuperAtomicCharge services.

Maximizing Access and Minimizing Barriers to Research in Low- and Middle-Income Countries: Open Access and Health Equity.

Access to published research has always been difficult for researchers and clinicians in low- and middle-income countries, because of the cost of and lack of access to the relevant publications. The dramatic recent increase in electronic research publications has resulted in a marked improvement in reader access to these publications through their mainly Open Access policies, however the costs of processing of submissions and publication have now become the burden of the researchers wishing to publish, rather than the readers. For many researchers working in LMIC, the Article Processing Charges (APC) are prohibitive, hampering the publication of research being conducted in and relevant to these countries. A number of grant funding agencies and international not-for-profit organizations are trying to address these issues by including funding for article publications in their grants, or by supporting publishing entities by subsiding the cost of publication, but more needs to be done by major journal publishers through markedly reducing the APC being charged to researchers in LMIC for open access facilities.

When Tautomers Matter: UV-Vis Absorption Spectra of Hypoxanthine in Aqueous Solution from Fully Atomistic Simulations.

The UV-Vis spectrum of the solvated purine derivative Hypoxanthine (HYX) is investigated using the Quantum Mechanics/Fluctuating Charges (QM/FQ) multiscale approach combined with a sampling of configurations through atomistic Molecular Dynamics (MD) simulations. Keto 1H7H and 1H9H tautomeric forms of HYX are the most stable in aqueous solution and form different stable complexes with the surrounding water molecules, ultimately affecting the electronic absorption spectra. The final simulated spectrum resulting from the combination of the individual spectra of tautomers agrees very well with most of the characteristics in the measured spectrum. The importance of considering the effect of the solute tautomers and, in parallel, the contribution of the different solvent arrangements around the solute when modeling spectral properties, is highlighted. In addition, the high quality of the computed spectra leads to suggesting an alternative way for acquiring tautomeric populations from combined computational/experimental spectra.

Elevating the Performance of Heterometallic 3d/4f SMMs: The Role of Diamagnetic CoIII and ZnII Ions in Magnetization Dynamics.

Recent advances in the synthesis of 3d/4f Single-Molecule Magnets (SMMs) have revealed the effective role of incorporating diamagnetic CoIII or ZnII ions to enhance the magnetic properties of LnIII ions. This concept highlights notable examples of CoIII/LnIII and ZnII/LnIII SMMs documented in the recent literature, illustrating how the selection of various peripheral and/or bridging ligands can modulate the magnetic anisotropy of 4f metal ions, thereby increasing their energy barriers.

Graft-versus-host disease in patients with bone marrow transplants: A retrospective study analyzing outcomes and healthcare burden in US hospitals.

BACKGROUND: Graft-versus-host disease (GVHD) is a recognized complication among individuals undergoing bone marrow transplantation (BMT). There is a requirement for supplementary data regarding the in-patient outcomes of GVHD in individuals who have undergone BMT. Our analysis seeks to assess the healthcare burden and outcomes associated with GVHD in hospitalized patients who have undergone BMT. METHOD: In this retrospective study, we used data from the National Inpatient Sample (NIS) database spanning from 2016 to 2019. Utilizing ICD-10 codes, we distinguished hospitalizations related to BMT and grouped them into two categories: those with GVHD and those without GVHD. Our areas of focus included in-hospital mortality, length of stay, charges, and associations related to GVHD. Unadjusted odds ratios/coefficients were computed through univariable analysis, followed by adjusted odds ratios (aORs)/coefficients from multivariable analysis that considered potential confounding factors. RESULTS: From 2016 to 2019, data were collected from 13,999 hospitalizations with bone marrow transplants. Among them, 836 had GVHD cases. Patient characteristics showed slight differences in mean age and demographics between the two groups, with GVHD patients having a mean age of 51.61 years and higher percentages of males and whites. Analyzing outcomes, patients with GVHD experienced significantly longer hospital stays (41.4 days vs. 21.3 days) and higher total hospital charges ($824,058 vs. $335,765). Adjusting for confounding factors, GVHD posed a substantial risk. The aOR for mortality in GVHD hospitalizations was 7.20 (95% CI: 5.54-9.36, p < .001). The coefficient for the length of stay was 19.36 days (95% CI: 17.29-21.42, p < .001), and the coefficient for total hospital charges was $453,733 (95% CI: $396,577 to $510,889, p < .001) in GVHD cases. Furthermore, GVHD in patients was associated with elevated risks of various medical conditions. The aORs for sepsis, pneumonia, acute respiratory failure, intubation and mechanical ventilation, Clostridium difficile infection, and acute kidney injury (AKI) in GVHD patients were 2.79 (95% CI: 2.28-3.41, p < .001), 3.30 (95% CI: 2.57-4.24, p < .001), 5.10 (95% CI: 4.01-6.49, p < .001), 4.88 (95% CI: 3.75-6.34, p < .001), 1.45 (95% CI: 1.13-1.86, p = .003), and 3.57 (95% CI: 2.97-4.29, p < .001). CONCLUSION: GVHD in individuals undergoing BMT is linked to elevated mortality rates, prolonged hospitalization, and higher healthcare costs. Moreover, they face a significantly increased risk of developing complications, such as sepsis, pneumonia, acute respiratory failure, C. difficile infection, and AKI. These results underscore the critical need for vigilant monitoring and effective GVHD management to improve patient outcomes and reduce the complications associated with BMT. Nevertheless, further prospective studies are essential to obtain a more profound understanding and a comprehensive assessment of outcomes in these hospitalized patients.

Understanding author choices in the current conservation publishing landscape.

Conservation literature addresses a broad spectrum of interdisciplinary questions and benefits. Conservation science benefits most when a diverse range of authors are represented, particularly those from countries where much conservation work is focused. In other disciplines, it is well known that barriers and biases exist in the academic publishing sphere, which can affect research dissemination and an author's career development. We used a discrete choice experiment to determine how 7 journal attributes affect authors' choices of where to publish in conservation. We targeted authors directly by contacting authors published in 18 target journals and indirectly via communication channels for conservation organizations. We only included respondents who had previously published in a conservation-related journal. We used a multinomial logit model and a latent class model to investigate preferences for all respondents and distinct subpopulations. We identified 3 demographic groups across 1038 respondents (older authors from predominantly middle-income countries, younger authors from predominantly middle-income countries, and younger authors from high-income countries) who had published in conservation journals. Each group exhibited different publishing preferences. Only 2 attributes showed a consistent response across groups: cost to publish negatively affected journal choice, including authors in high-income countries, and authors had a consistent preference for double-blind review. Authors from middle-income countries were willing to pay more for society-owned journals, unlike authors from high-income countries. Journals with a broad geographical scope that were open access and that had relatively high impact factors were preferred by 2 of the 3 demographic groups. However, journal scope and open access were more important in dictating journal choice than impact factor. Overall, different demographics had different preferences for journals and were limited in their selection based on attributes such as open access policy. However, the scarcity of respondents from low-income countries (2% of respondents) highlights the pervasive barriers to representation in conservation research. We recommend journals offer double-blind review, reduce or remove open access fees, investigate options for free editorial support, and better acknowledge the value of local-scale single-species studies. Academic societies in particular must reflect on how their journals support conservation and conservation professionals.

Comprensión de las elecciones de los autores en el entorno actual de publicaciones sobre la conservación Resumen La bibliografía sobre conservación aborda un amplio espectro de preguntas y beneficios interdisciplinarios. La mayor parte de ella representa una gama diversa de autores, sobre todo de países en los que se centra gran parte del trabajo de conservación. Es bien sabido que en otras disciplinas existen barreras y sesgos en el ámbito de la publicación académica que pueden afectar a la difusión de la investigación y al desarrollo de la carrera de un autor. Usamos un experimento de elección discreta para determinar cómo afectan siete atributos de las revistas sobre conservación en la elección de los autores sobre en cuál publicar. Nos dirigimos directamente a los autores y nos pusimos en contacto con quienes publicaban en 18 revistas objetivo e indirectamente a través de los canales de comunicación de las organizaciones de conservación. Sólo incluimos a los encuestados que habían publicado anteriormente en una revista relacionada con la conservación. Usamos un modelo logit multinominal y un modelo de clases latentes para investigar las preferencias de todos los encuestados y de las distintas subpoblaciones. Identificamos tres grupos demográficos entre los 1038 encuestados (autores de más edad de países con predominancia de ingresos medios, autores más jóvenes de países con predominancia de ingresos medios y autores más jóvenes de países con ingresos altos) que habían publicado en revistas de conservación. Cada grupo mostraba preferencias editoriales diferentes. Sólo dos atributos mostraron una respuesta coherente en todos los grupos: el costo de la publicación afectaba negativamente a la elección de la revista, incluidos los autores de países con ingresos altos, y los autores tenían una preferencia coherente por la revisión doble ciego. Los autores de países con ingresos medios están dispuestos a pagar más por las revistas pertenecientes a la sociedad, a diferencia de los autores de países de ingresos altos. Dos de los tres grupos demográficos prefieren las revistas de ámbito geográfico amplio, de acceso abierto y con un factor de impacto relativamente alto. Sin embargo, el alcance de la revista y el acceso abierto fueron más importantes que el factor de impacto. En general, los distintos grupos demográficos tenían preferencias diferentes en cuanto a las revistas y su selección se veía limitada por atributos como la política de acceso abierto. No obstante, la falta de encuestados procedentes de países con bajos ingresos (2% de los encuestados) destaca las barreras generalizadas para la representación en la investigación sobre conservación. Recomendamos que las revistas ofrezcan revisiones doble ciego, reduzcan o eliminen las tarifas de acceso abierto, investiguen opciones de apoyo editorial gratuito y reconozcan mejor el valor de los estudios de una sola especie a escala local. Las sociedades académicas, en particular, deben reflexionar sobre la forma en que sus revistas apoyan la conservación y a los profesionales de la conservación.

Calculation of asymptotic charges at the critical sets of null infinity.

The asymptotic structure of null and spatial infinities of asymptotically flat spacetimes plays an essential role in discussing gravitational radiation, gravitational memory effect, and conserved quantities in General Relativity (GR). Bondi, Metzner and Sachs (BMS) established that the asymptotic symmetry group for asymptotically simple spacetimes is the infinite-dimensional BMS group. Given that null infinity is divided into two sets: past null infinity [Formula: see text] and future null infinity [Formula: see text], one can identify two independent symmetry groups: [Formula: see text] at [Formula: see text] and [Formula: see text] at [Formula: see text]. Associated with these symmetries are the so-called BMS charges. A recent conjecture by Strominger suggests that the generators of [Formula: see text] and [Formula: see text] and their associated charges are related via an antipodal reflection map near spatial infinity. To verify this matching, an analysis of the gravitational field near spatial infinity is required. This task is complicated due to the singular nature of spatial infinity for spacetimes with non-vanishing ADM mass. Different frameworks have been introduced in the literature to address this singularity, e.g. Friedrich's cylinder, Ashtekar-Hansen's hyperboloid and Ashtekar-Romano's asymptote at spatial infinity. This paper reviews the role of Friedrich's formulation of spatial infinity in the investigation of the matching of the spin-2 charges on Minkowski spacetime and in the full GR setting. This article is part of a discussion meeting issue 'At the interface of asymptotics, conformal methods and analysis in general relativity'.

Reducing post-operative length of stay, is it worth the effort?

BACKGROUND: Studies show that reducing the length of hospital stay (LOS) for surgical patients leads to cost savings. We hypothesize that LOS has a nonlinear relationship to cost of care and reduction may not have a meaningful impact on it. We have attempted to define the relationship of LOS to cost of care. We utilized the itemized bill, generated in real time, for hospital services. MATERIALS: Adult patients admitted under General, Neuro, and Orthopedic surgery over a 3-month period, with an LOS between 4 and 14 days, were the study population. Itemized bill details were analyzed. Charges in Pakistani rupees were converted to US dollar. Ethical exemption for study was obtained. RESULTS: Of the 853 patients, 38% were admitted to General Surgery, 27% to Neurosurgery, and 35% to Orthopedics. A total of 64% of the patients had an LOS between 4 and 6 days; 36% had an LOS between 7 and 14 days. Operated and conservatively managed constituted 82% and 18%, respectively. Mean total charge for operated patients was higher $3387 versus $1347 for non-operated ones. LOS was seen to have a nonlinear relationship to in-hospital cost of care. The bulk of cost was centered on the day of surgery. This was consistent across all services. The last day of stay contributed 2.4%-3.2% of total charge. CONCLUSIONS: For surgical patients, the cost implications rapidly taper in the postoperative period. The contribution of the last day of stay cost to total cost is small. For meaningful cost containment, focus needs to be on the immediate perioperative period.

Factors influencing hospital charges for tonsillectomy to treat obstructive sleep apnea in children.

PURPOSE: This study investigates the impact of patient characteristics and demographics on hospital charges for tonsillectomy as a treatment for pediatric obstructive sleep apnea (OSA). The aim is to identify potential disparities in hospital charges and contribute to efforts for equitable access to care. METHODS: Data from the 2016 Healthcare Cost and Utilization Project (HCUP) Kid Inpatient Database (KID) was analyzed. The sample included 3,304 pediatric patients undergoing tonsillectomy ± adenoidectomy for OSA. Variables such as age, race, length of stay, hospital region, residential location, payer information, and median household income were collected. The primary outcome variable was hospital charge. Statistical analyses, including t-tests, ANOVA, and multiple linear regression, were conducted. RESULTS: Among 3,304 pediatric patients undergoing tonsillectomy for OSA. The average total charges for tonsillectomy were $26,400, with a mean length of stay of 1.70 days. Significant differences in charges were observed based on patient race, hospital region, and payer information. No significant differences were found based on gender, discharge quarter, residential location, or median household income. Multiple linear regression showed race, hospital region, and residential location were significant predictors of total hospital charges. CONCLUSION: This study highlights the influence of patient demographics and regional factors on hospital charges for pediatric tonsillectomy in OSA cases. These findings underscore the importance of addressing potential disparities in healthcare access and resource allocation to ensure equitable care for children with OSA. Efforts should be made to promote fair and affordable treatment for all pediatric OSA patients, regardless of their demographic backgrounds.

Autism-associated mutations in KV7 channels induce gating pore current.

Autism spectrum disorder (ASD) adversely impacts >1% of children in the United States, causing social interaction deficits, repetitive behaviors, and communication disorders. Genetic analysis of ASD has advanced dramatically through genome sequencing, which has identified >500 genes with mutations in ASD. Mutations that alter arginine gating charges in the voltage sensor of the voltage-gated potassium (KV) channel KV7 (KCNQ) are among those frequently associated with ASD. We hypothesized that these gating charge mutations would induce gating pore current (also termed ω-current) by causing an ionic leak through the mutant voltage sensor. Unexpectedly, we found that wild-type KV7 conducts outward gating pore current through its native voltage sensor at positive membrane potentials, owing to a glutamine in the third gating charge position. In bacterial and human KV7 channels, gating charge mutations at the R1 and R2 positions cause inward gating pore current through the resting voltage sensor at negative membrane potentials, whereas mutation at R4 causes outward gating pore current through the activated voltage sensor at positive potentials. Remarkably, expression of the KV7.3/R2C ASD-associated mutation in vivo in midbrain dopamine neurons of mice disrupts action potential generation and repetitive firing. Overall, our results reveal native and mutant gating pore current in KV7 channels and implicate altered control of action potential generation by gating pore current through mutant KV7 channels as a potential pathogenic mechanism in autism.

Inpatient Resource Utilization for Hypoplastic Left Heart Syndrome from Birth Through Fontan.

Completing 3-stage palliation for hypoplastic left heart syndrome requires significant resources. An analysis of recent data has not been performed. We aimed to determine total charges necessary to complete all 3 stages of single-ventricle palliation, including interstage encounters. We also aimed to determine overall resource utilization, including hospital days, interstage admissions, and interstage procedures. We performed a retrospective cohort study using data from the Pediatric Health Information System database between 2016 and 2021, including all patients who completed 3-stage palliation for hypoplastic left heart syndrome. We identified 199 patients who underwent 3-stage palliation of hypoplastic left heart syndrome between 2016 and 2021. Median total adjusted charges (interquartile range, IQR) over the course of 3-stage palliation were $1,475,800 ($1,028,900-2,191,700). Median adjusted charges (IQR) for stage 1, 2, and 3 hospitalizations were $604,300 ($419,000-891,400), $234,000 ($164,300-370,800), and $256,260 ($178,300-345,900), respectively. Median hospital length of stay (IQR) for stages 1, 2, and 3 was 36 (26,53), 9 (6,17), and 10 (7,14) days, respectively. Pulmonary artery stenosis was the most common admitting diagnosis for interstage hospitalizations (3.4% of hospitalizations). Cardiac catheterization (24.1% of procedures) and feeding tube placement (10.0% of procedures) were the most common principal procedures during interstage hospitalizations. Total inpatient charges incurred throughout 3-stage palliation of hypoplastic left heart syndrome are substantial and have risen since prior studies. Gastrointestinal comorbidities and feeding optimization contribute considerably to this resource utilization.

Same-day discharge vs. inpatient total shoulder arthroplasty: an age stratified comparison of postoperative outcomes and hospital charges.

BACKGROUND: As the number of total shoulder arthroplasty (TSA) procedures increases, there is a growing interest in improving patient outcomes, limiting costs, and optimizing efficiency. One approach has been to transition these surgeries to an outpatient setting. Therefore, the purpose of this study was to conduct an age-stratified analysis comparing the 90-day postoperative outcomes of primary TSA in the same-day discharge (SDD) and inpatient (IP) settings with a specific focus on the super-elderly. METHODS: This retrospective study included all patients who underwent primary anatomic or reverse TSA between January 2018 and December 2021 in ambulatory and IP settings. The outcome measures included length of stay (LOS), complications, hospital charges, emergency department (ED utilization), readmissions, and reoperations within 90 days following TSA. Patients with LOS ≤8 hours were considered as SDD, and those with LOS >8 hours were considered as IP. P < .05 was considered statistically significant. RESULTS: There were 121 and 174 procedures performed in SDD and IP settings, respectively. There were no differences in comorbidity indices between the SDD and IP groups (American Society of Anesthesiologists score P = .12, Elixhauser Comorbidity Index P = .067). The SDD cohort was younger than the IP group (SDD 67.0 years vs. 73.0 IP years, P < .001), and the SDD group higher rate of intraoperative tranexamic acid use (P = .015) and lower estimated blood loss (P = .009). There were no differences in 90-day overall minor (P = .20) and major complications (P = 1.00), ED utilization (P = .63), readmission (P = .25), or reoperation (P = .51) between the SDD and IP groups. When stratified by age, there were no differences in overall major (P = .80) and minor (P = .36) complications among the groups. However, the LOS was directly correlated with increasing age (LOS = 8.4 hours in ≥65 to <75-year cohort vs. LOS = 25.9 hours in ≥80-year cohort; P < .001). There were no differences in hospital charges between SDD and IP primary TSA in all 3 age groups (P = .82). CONCLUSION: SDD TSA has a shorter LOS without increasing postoperative major and minor complications, ED encounters, readmissions, or reoperations. Older age was not associated with an increase in the complication profile or hospital charges even in the SDD setting, although it was associated with increased LOS in the IP group. These results suggest that TSA can be safely performed expeditiously in an outpatient setting.

Antioxidant and Emulsifying Activity of the Exopolymer Produced by Bacillus licheniformis.

The exopolymer (ESPp) was obtained from Bacillus licheniformis IDN-EC, composed of a polyglutamic acid and polyglycerol phosphate chain O-substituted with αGal moieties (αGal/αGlcNH2 3:1 molar ratio) and with a 5000 Da molecular weight. The cytotoxicity activity of EPSp was determined by reducing the MTT (3-[4,5-dimethyl-thiazol-2-yl]-2,5-diphenyltetrazolium bromide) to formazan on HeLa cells. This EPS did not show cytotoxicity against the tested cell line. The ESPp presented great advantages as an antioxidant with free radical scavenging activities (1,1-diphenyl-2-picryl-hydrazyl radical (DPPH),hydroxyl radical (OH), and superoxide anion (O2-)) (65 ± 1.2%, 98.7 ± 1.9%, and 97 ± 1.7%), respectively. Moreover, EPSp increased the enzyme activity for catalase (CAT) and glutathione peroxidase (GSH-Px) in HeLa cells (CAT, 2.6 ± 0.24 U/mL; and GSH-Px, 0.75 ± 0.3 U/L). The presence of ESPp showed a significant protective effect against H2O2 in the cell line studied, showing great viability (91.8 ± 2.8, 89.9 ± 2.9, and 93.5 ± 3.6%). The EPSp presented good emulsifying activity, only for vegetable oils, olive oil (50 ± 2.1%) and sesame (72 ± 3%). Sesame was effective compared to commercials products, Triton X-100 (52.38 ± 1.6%), Tween 20 (14.29 ± 1.1%), and sodium dodecyl sulphate (SDS) (52.63 ± 1.6%). Furthermore, the EPS produced at 0.6 M has potential for environmental applications, such as the removal of hazardous materials by emulsification whilst resulting in positive health effects such as antioxidant activity and non-toxicity. EPSp is presented as a good exopolysaccharide for various applications.

Flavonoid Oxidation Potentials and Antioxidant Activities-Theoretical Models Based on Oxidation Mechanisms and Related Changes in Electronic Structure.

Herein, I will review our efforts to develop a comprehensive and robust model for the estimation of the first oxidation potential, Ep1, and antioxidant activity, AA, of flavonoids that would, besides enabling fast and cheap prediction of Ep1 and AA for a flavonoid of interest, help us explain the relationship between Ep1, AA and electronic structure. The model development went forward with enlarging the set of flavonoids and, that way, we had to learn how to deal with the structural peculiarities of some of the 35 flavonoids from the final calibration set, for which the Ep1 measurements were all made in our laboratory. The developed models were simple quadratic models based either on atomic spin densities or differences in the atomic charges of the species involved in any of the three main oxidation mechanisms. The best model takes into account all three mechanisms of oxidation, single electron transfer-proton transfer (SET-PT), sequential proton loss electron transfer (SPLET) and hydrogen atom transfer (HAT), yielding excellent statistics (R2 = 0.970, S.E. = 0.043).

The Role of Hydrogen Bonding in the Raman Spectral Signals of Caffeine in Aqueous Solution.

The identification and quantification of caffeine is a common need in the food and pharmaceutical industries and lately also in the field of environmental science. For that purpose, Raman spectroscopy has been used as an analytical technique, but the interpretation of the spectra requires reliable and accurate computational protocols, especially as regards the Resonance Raman (RR) variant. Herein, caffeine solutions are sampled using Molecular Dynamics simulations. Upon quantification of the strength of the non-covalent intermolecular interactions such as hydrogen bonding between caffeine and water, UV-Vis, Raman, and RR spectra are computed. The results provide general insights into the hydrogen bonding role in mediating the Raman spectral signals of caffeine in aqueous solution. Also, by analyzing the dependence of RR enhancement on the absorption spectrum of caffeine, it is proposed that the sensitivity of the RR technique could be exploited at excitation wavelengths moderately far from 266 nm, yet achieving very low detection limits in the quantification caffeine content.

Trends, complications, and readmission of allogeneic red blood cell transfusion in primary total hip arthroplasty in china: a national retrospective cohort study.

INTRODUCTION: Decrease in allogenic red blood cell (RBC) transfusion rates following total hip arthroplasty (THA) has been reported in the United States, but whether other countries share the same trend remains unclear. Additionally, the relation of allogenic RBC transfusion to the risk of complications in THA remains controversial. Using the Chinese national inpatient database, the current study aimed to examine trends, complications, charges, and readmission patterns of allogeneic RBC transfusion in THA. MATERIALS AND METHODS: Patients undergoing primary THA between 2013 and 2019 were included, and then stratified into the transfusion and the non-transfusion group based on the database transfusion records. A generalized estimating equation model was used to investigate trends in transfusion rates. After propensity-score matching, a logistic regression model was used to compare the complications, rates and causes of 30-day readmission between two groups. RESULTS: A total of 10,270 patients with transfusion and 123,476 patients without transfusion were included. Transfusion rates decreased from 19.11% in 2013 to 9.94% in 2019 (P for trend < 0.001). After matching, no significant differences in the risk of of in-hospital death (odds ratio [OR], 4.00; 95% confidence interval [CI] 0.85-18.83), wound infection (OR 0.72; 95%CI 0.45-1.17), myocardial infarction (OR 1.17; 95%CI 0.62-2.19), deep vein thrombosis (OR 1.25; 95%CI 0.88-1.78), pulmonary embolism (OR 2.25; 95%CI 0.98-5.17), readmission rates (OR 1.07; 95%CI 0.88-1.30) and readmission causes were observed between two groups. However, the transfusion group had higher hospitalization charges than the non-transfusion group (72,239.89 vs 65,649.57 Chinese yuan [CNY], P < 0.001). CONCLUSIONS: This study found that allogeneic RBC transfusion in THA was not associated with the increased risk of complications and any-cause readmission. However, the currently restrictive transfusion policy should be continued because excessive blood transfusion may increase the socioeconomic burden.