Tailoring the Angular Mismatch in MoS2 Homobilayers through Deformation Fields.

Ultrathin MoS2 has shown remarkable characteristics at the atomic scale with an immutable disorder to weak external stimuli. Ion beam modification unlocks the potential to selectively tune the size, concentration, and morphology of defects produced at the site of impact in 2D materials. Combining experiments, first-principles calculations, atomistic simulations, and transfer learning, it is shown that irradiation-induced defects can induce a rotation-dependent moiré pattern in vertically stacked homobilayers of MoS2 by deforming the atomically thin material and exciting surface acoustic waves (SAWs). Additionally, the direct correlation between stress and lattice disorder by probing the intrinsic defects and atomic environments are demonstrated. The method introduced in this paper sheds light on how engineering defects in the lattice can be used to tailor the angular mismatch in van der Waals (vdW) solids.

A Homochiral Diphenylalanine Analog Based Mechanoresponsive Hydrogel: An Insight Towards Its Wound Healing Efficacy.

Deciphering the most promising strategy for the evolution of potential wound-healing therapeutics is one of the greatest challenging affairs to date. The development of peptide-based smart scaffolds with innate antimicrobial, anti-inflammatory, and antioxidant properties is an appealing way out. Aligned to the goal a set of Hydrogelators I-IV were developed utilizing the concept of chiral orchestration in diphenylalanine fragment, such that the most potent construct with all the bench marks namely mechanoresponsiveness, biocompatibility, consistent antimicrobial and antioxidant properties, could be fished out from the design. Interestingly, our in vitro Antifungal and Lipid peroxidation analysis identified the homochiral isomer Boc-δ-Ava-L-Phe-L-Phe-OH (Hydrogelator I), as an ideal candidate for the wound healing experiment, so we proceeded for the in vivo histopathological and antioxidant measurements in Wister rats. Indeed the wound images obtained from the different sets of animals on the 14th day of treatment demonstrated that with increased recovery time, hydrogelator I displayed a significant reduction in the lesion diameter compared to the marketed drug, and negative control. Even the histopathological measurements using H & E staining demonstrated diminished tissue destruction, neutrophil infiltration necrosis, and lymphatic proliferation in the hydrogelators, in comparison to others, backed by in vivo lipid peroxidation data. Overall our investigation certifies hydrogelator I as an effective therapeutic for managing the wound healing complication.

Are drains useful in eTEP ventral hernia repairs? An AWR surgical collaborative (AWRSC) retrospective study.

BACKGROUND: Drain practices in minimally invasive retromuscular ventral hernia repairs have largely been transferred over from open surgery without significant review. We wished to evaluate the role of drains in these repairs. METHODS: Using the Abdominal Wall Reconstruction Surgical Collaborative (AWRSC) registry, patients with ventral hernias who underwent enhanced-view totally extraperitoneal (eTEP) repairs between February 2016 and September 2019 were evaluated. Patients with contamination or active infection within the surgical field, those who underwent an emergent or hybrid repair, or received a concomitant procedure were excluded. Propensity score matching based on the defect size, previous hernia repair status, and the use of posterior component separation (PCS) was used to match patients with drains to patients without drains. We evaluated 180-day outcomes in terms of SSIs, SSOs, and recurrence. RESULTS: 308 patients met the inclusion criteria. After propensity score matching, 48 patients with drains and 72 without drains were included in the analysis cohort. Those with drains were older with a greater likelihood of an incisional hernia, but were broadly similar for other relevant demographic and hernia-related variables. While there was no difference in the incidence of SSOs and SSIs between the two groups, we report a higher risk of SSOs needing procedural intervention (SSOPI) and recurrence, with a lengthened hospital stay in the cohort that received surgical drains. CONCLUSION: The use of surgical drains in "clean" eTEP repairs of ventral hernias appears to be common, with a selection bias for more complex cases. Based on our analysis, we found the use of drains was associated with longer hospital stays. The use of drains did not change the likelihood of suffering an SSI or SSO. However, the incidence of SSOPIs was higher despite the use of drains, which raises questions about their protective role in these repairs.

Neurotensin agonist PD 149163 modulates the neuroinflammation induced by bacterial endotoxin lipopolysaccharide in mice model.

OBJECTIVE: The disruption of bidirectional communication between neuroendocrine and immune components by stressors leads to mental problems. The immunomodulation therapy of neuroinflammation-led psychiatric illness is an emerging area of research. Therefore, the present study aimed to evaluate immune modulation efficacy of PD 149163 (PD) against the lipopolysaccharide (LPS)-induced neuroinflammation. MATERIALS AND METHODS: The Swiss albino mice (female/12 weeks) were divided into six groups (6 mice/group): (I) Control: 0.9% NaCl; (II) LPS: 1 mg/kg BW, for 5 days; (III) LPS + PD Low: LPS 1 mg/kg BW (for 5 days) after that PD 100 µg/kg BW (for 21 days); (IV) LPS + PD High: LPS 1 mg/kg BW (for 5 days) after that PD 300 µg/kg BW (for 21 days); (V) PD Low: PD 100 µg/kg BW (for 21 days); (VI) PD High: PD 300 µg/kg BW (for 21 days). All treatments were given intraperitoneal. RESULTS: The LPS-induced weight loss (body and brain) was normalized to control after PD treatment. The PD enhanced superoxide dismutase (SOD) activity while decreased lipid hydroperoxide (LOOH) level altered in LPS-exposed mice. The significantly increased pro-inflammatory cytokines (IL-6 and TNF-α) in LPS exposure were also decreased by PD. Likewise, the LPS-induced HPA axis activation was stabilized by PD. In the hippocampus, the pyramidal cell layer thickness, pyramidal neurons number and size of CA1 and CA3 regions were reduced along with misalignment, shrinkage, and impairment of cytoarchitecture. In the co-treated group, the LPS-induced hippocampus disruption was reversed after PD exposure. CONCLUSION: We suggested that the PD modulates the LPS-induced neuroinflammation and psychiatric illness in a dose-dependent manner.

Protective effect of neurotensin receptor-1 agonist PD 149163 against lipopolysaccharide-induced gut toxicity in mice.

The interaction between neuroendocrine and immune components of the gut maintains the organism's physical and psychological health. Its disruption may reflect in disease conditions such as inflammatory bowel disease (IBD) and mental illness. The lipopolysaccharide (LPS) disrupts the endocrine-immune homeostasis resulting in gut toxicity. The Neurotensin receptor-1 (NTR-1) agonist PD 149163 (PD) acts as an atypical antipsychotic drug in psychiatric illness, but its role in modulating gut pathophysiology remains unknown. Therefore, the aim of the present study was to evaluate the protective effect of PD against LPS-induced gut toxicity. Swiss albino female mice (12 weeks) were divided into six groups (n = 6/group): (I) Control, (II) LPS (1 mg/kg, for 5 days), (III) LPS (1 mg/kg, for 5 days)+PD low (100 µg/kg, for 21 days), (IV) LPS (1 mg/kg, for 5 days)+PD high (300 µg/kg, for 21 days), (V) PD low (100 µg/kg, for 21 days), and (VI) PD high (300 µg/kg, for 21 days). Drugs were given intraperitoneal in the morning. PD administration prevented the LPS-induced gut inflammation observed in damage of epithelial barrier, disruption of goblet cells, and condensation of lamina propria (LP). The LPS-induced oxidative stress characterized by decreased superoxide dismutase (SOD) activity and increased lipid hydroperoxide (LOOH) (p < 0.001 for both), and enhanced interleukine-6 (IL-6) & tumor necrosis factor-α (TNF-α) (p < 0.001 for both) as well as immunointensity of NT (p < 0.01) and NTR-1 (p < 0.05) were reversed and normalized to control after PD treatment. Thus, the anti-inflammatory, anti-oxidative, and cell proliferation properties of PD modulate the gut toxicity in LPS-challenged mice.

Dielectric Constant of Liquid Water Determined with Neural Network Quantum Molecular Dynamics.

The static dielectric constant ϵ_{0} and its temperature dependence for liquid water is investigated using neural network quantum molecular dynamics (NNQMD). We compute the exact dielectric constant in canonical ensemble from NNQMD trajectories using fluctuations in macroscopic polarization computed from maximally localized Wannier functions (MLWF). Two deep neural networks are constructed. The first, NNQMD, is trained on QMD configurations for liquid water under a variety of temperature and density conditions to learn potential energy surface and forces and then perform molecular dynamics simulations. The second network, NNMLWF, is trained to predict locations of MLWF of individual molecules using the atomic configurations from NNQMD. Training data for both the neural networks is produced using a highly accurate quantum-mechanical method, DFT-SCAN that yields an excellent description of liquid water. We produce 280×10^{6} configurations of water at 7 temperatures using NNQMD and predict MLWF centers using NNMLWF to compute the polarization fluctuations. The length of trajectories needed for a converged value of the dielectric constant at 0°C is found to be 20 ns (40×10^{6} configurations with 0.5 fs time step). The computed dielectric constants for 0, 15, 30, 45, 60, 75, and 90°C are in good agreement with experiments. Our scalable scheme to compute dielectric constants with quantum accuracy is also applicable to other polar molecular liquids.

Dielectric Polymer Property Prediction Using Recurrent Neural Networks with Optimizations.

Despite the growing success of machine learning for predicting structure-property relationships in molecules and materials, such as predicting the dielectric properties of polymers, it is still in its infancy. We report on the effectiveness of solving structure-property relationships for a computer-generated database of dielectric polymers using recurrent neural network (RNN) models. The implementation of a series of optimization strategies was crucial to achieving high learning speeds and sufficient accuracy: (1) binary and nonbinary representations of SMILES (Simplified Molecular Input Line System) fingerprints and (2) backpropagation with affine transformation of the input sequence (ATransformedBP) and resilient backpropagation with initial weight update parameter optimizations (iRPROP- optimized). For the investigated database of polymers, the binary SMILES representation was found to be superior to the decimal representation with respect to the training and prediction performance. All developed and optimized Elman-type RNN algorithms outperformed nonoptimized RNN models in the efficient prediction of nonlinear structure-activity relationships. The average relative standard deviation (RSD) remained well below 5%, and the maximum RSD did not exceed 30%. Moreover, we provide a C++ codebase as a testbed for a new generation of open programming languages that target increasingly diverse computer architectures.

Unintended Consequences of Health Care Reform: Impact of Changes in Payor Mix on Patient Safety Indicators.

OBJECTIVE: To evaluate the impact of the Affordable Care Act's Medicaid expansion on patient safety metrics at the hospital level by expansion status, across varying levels of safety-net burden, and over time. SUMMARY BACKGROUND DATA: Medicaid expansion has raised concerns over the influx of additional medically and socially complex populations on hospital systems. Whether increases in Medicaid and uninsured payor mix impact hospital performance metrics remains largely unknown. We sought to evaluate the effects of expansion on Centers for Medicare and Medicaid Services-endorsed Patient Safety Indicators (PSI-90). METHODS: Three hundred fifty-eight hospitals were identified using State Inpatient Databases (2012-2015) from 3 expansions (KY, MD, NJ) and 2 nonexpansion (FL, NC) states. PSI-90 scores were calculated using Agency for Healthcare Research and Quality modules. Hospital Medicaid and uninsured patients were categorized into safety-net burden (SNB) quartiles. Hospital-level, multivariate linear regression was performed to measure the effects of expansion and change in SNB on PSI-90. RESULTS: PSI-90 decreased (safety improved) over time across all hospitals (-5.2%), with comparable reductions in expansion versus nonexpansion states (-5.9% vs -4.7%, respectively; P = 0.441) and across high SNB hospitals within expansion versus nonexpansion states (-3.9% vs -5.2%, P = 0.639). Pre-ACA SNB quartile did not predict changes in PSI-90 post-ACA. However, when hospitals increased their SNB by 5%, they incurred significantly more safety events in expansion relative to nonexpansion states (+1.87% vs -14.0%, P = 0.013). CONCLUSIONS: Despite overall improvement in patient safety, increased SNB was associated with increased safety events in expansion states. Accordingly, Centers for Medicare and Medicaid Services measures may unintentionally penalize hospitals with increased SNB following Medicaid expansion.

Atomistic Simulations of Biofouling and Molecular Transfer of a Cross-linked Aromatic Polyamide Membrane for Desalination.

Reverse osmosis through a polyamide (PA) membrane is an important technique for water desalination and purification. In this study, molecular dynamics simulations were performed to study the biofouling mechanism (i.e., protein adsorption) and nonequilibrium steady-state water transfer of a cross-linked PA membrane. Our results demonstrated that the PA membrane surface's roughness is a key factor of surface's biofouling, as the lysozyme protein adsorbed on the surface's cavity site displays extremely low surface diffusivity, blocking water passage, and decreasing water flux. The adsorbed protein undergoes secondary structural changes, particularly in the pressure-driven flowing conditions, leading to strong protein-surface interactions. Our simulations were able to present water permeation close to the experimental conditions with a pressure difference as low as 5 MPa, while all the electrolytes, which are tightly surrounded by hydration water, were effectively rejected at the membrane surfaces. The analysis of the self-intermediate scattering function demonstrates that the dynamics of water molecules coordinated with hydrogen bonds is faster inside the pores than during the translation across the pores. The pressure difference applied shows a negligible effect on the water structure and content inside the membrane but facilitates the transportation of hydrogen-bonded water molecules through the membrane's sub-nanopores with a reduced coordination number. The linear relationship between the water flux and the pressure difference demonstrates the applicability of continuum hydrodynamic principles and thus the stability of the membrane structure.

Assessment of ground and surface water quality along the river Varuna, Varanasi, India.

Multivariate statistical techniques were employed for monitoring of ground-surface water interactions in rivers. The river Varuna is situated in the Indo-Gangetic plain and is a small tributary of river Ganga. The study area was monitored at seven sampling sites for 3 years (2010-12), and eight physio-chemical parameters were taken into account for this study. The data obtained were analysed by multivariate statistical techniques so as to reveal the underlying implicit information regarding proposed interactions for the relevant area. The principal component analysis (PCA) and cluster analysis (CA), and the results of correlations were also studied for all parameters monitored at every site. Methods used in this study are essentially multivariate statistical in nature and facilitate the interpretation of data so as to extract meaningful information from the datasets. The PCA technique was able to compress the data from eight to three parameters and captured about 78.5% of the total variance by performing varimax rotation over the principal components. The varifactors, as yielded from PCA, were treated by CA which grouped them convincingly into three groups having similar characteristics and source of contamination. Moreover, the loading of variables on significant PCs showed correlations between various ground water and surface water (GW-SW) parameters. The correlation coefficients calculated for various physiochemical parameters for ground and surface water established the correlations between them. Thus, this study presents the utility of multivariate statistical techniques for evaluation of the proposed interactions and effective future monitoring of potential sites.

Exploring universality of the ß-Gaussian ensemble in complex networks via intermediate eigenvalue statistics.

The eigenvalue statistics are an important tool to capture localization to delocalization transition in physical systems. Recently, a ß-Gaussian ensemble is being proposed as a single parameter to describe the intermediate eigenvalue statistics of many physical systems. It is critical to explore the universality of a ß-Gaussian ensemble in complex networks. In this work, we study the eigenvalue statistics of various network models, such as small-world, Erdos-Rényi random, and scale-free networks, as well as in comparing the intermediate level statistics of the model networks with that of a ß-Gaussian ensemble. It is found that the nearest-neighbor eigenvalue statistics of all the model networks are in excellent agreement with the ß-Gaussian ensemble. However, the ß-Gaussian ensemble fails to describe the intermediate level statistics of higher order eigenvalue statistics, though there is qualitative agreement till n<4. Additionally, we show that the nearest-neighbor eigenvalue statistics of the ß-Gaussian ensemble is in excellent agreement with the intermediate higher order eigenvalue statistics of model networks.

Acute healing outcomes in paediatric partial thickness burns using Epiprotect® and Biobrane®: A retrospective comparative study.

AIM: To compare the acute healing outcomes of Biobrane® and Epiprotect® in paediatric partial thickness (PT) burns. METHODS: All paediatric patients (age <18 years) with PT burns managed using either Biobrane® or Epiprotect® over a 5-year period at our burns unit were included. The primary outcome was time to complete healing. Secondary outcomes included adherence, infection rates, length of hospital stay, duration of acute follow-up and return to the theatre. RESULTS: Among the 99 patients included, 38 received Epiprotect® and 61 received Biobrane®. The mean total body surface area (TBSA) was 6% (range 1%-15%) and median age was 21 months (range 5-169 months). Median time to healing in the Epiprotect® group was 19.5 days and 16 days in the Biobrane® group (P = .14). The median hospitalisation length was the same for both products (2 days, P = .85). Infection rate was lower in the Epiprotect® group (2.6% vs 16.4%, P = .048). There was no difference in adherence rate. These trends were preserved when depth sub-groups were analysed. Adherence and infection rates were not affected by post-operative antibiotics (P > .99 and P = .65, respectively) in either group. The rate of return to the theatre for further surgery was 13.2% for both products (P > .99). CONCLUSION: Our findings demonstrate that acute healing outcomes with Epiprotect® in paediatric PT burns are comparable to those with Biobrane®, with significantly lower infection rates for Epiprotect®. These results suggest that Epiprotect® is a viable alternative to Biobrane®. Nevertheless, further prospective randomised studies are required to investigate the short- and long-term outcomes.

Molecular Autonomous Pathfinder Using Deep Reinforcement Learning.

Diffusion in solids is a slow process that dictates rate-limiting processes in key chemical reactions. Unlike crystalline solids that offer well-defined diffusion pathways, the lack of similar structural motifs in amorphous or glassy materials poses great challenges in bridging the slow diffusion process and material failures. To tackle this problem, we propose an AI-guided long-term atomistic simulation approach: molecular autonomous pathfinder (MAP) framework based on deep reinforcement learning (DRL), where the RL agent is trained to uncover energy efficient diffusion pathways. We employ a Deep Q-Network architecture with distributed prioritized replay buffer, enabling fully online agent training with accelerated experience sampling by an ensemble of asynchronous agents. After training, the agents provide atomistic configurations of diffusion pathways with their energy profile. We use a piecewise nudged elastic band to refine the energy profile of the obtained pathway and the corresponding diffusion time on the basis of transition-state theory. With the MAP framework, we demonstrate atomistic diffusion mechanisms in amorphous silica with time scales comparable to experiments.

Stereogenic Harmony Fabricated Mechanoresponsive Homochiral Triphenylalanine Analogues with Synergistic Antibacterial Performances: A Potential Weapon for Dermal Wound Management.

The wound recovery phenomenon remains as one of the long challenging concerns worldwide. In search of user-friendly dressing materials, in this report, we fabricated a rational combinatorial strategy utilizing stereogenic harmony in a triphenylalanine fragment and appending it to δ-amino valeric acid at the N-terminus (hydrogelators I-VII) such that a potential scaffold could be fished out from the design. Our investigations revealed that all the hydrogelators displayed not only excellent self-healing performance as well as high mechanical strength at physiological pH but also mechanical stress-triggered gel-sol-gel transition properties. The structural and morphological investigation confirmed the presence of ß-sheet-like assemblies stabilized by intermolecular H-bonding and π-π interactions. Moreover, these scaffolds showed substantial antibacterial as well as antifungal efficacy against common wound pathogens, i.e, four Gram-positive bacteria (Staphylococcus aureus, Streptococcus mutans, B. subtilis, E. fecalis), four Gram-negative bacteria (Escherichia coli, Klebsiella pneumonia, P. aerugonosa, Proteus spp.), and two fungal strains (C. albicans and A. niger). The manifestation of consistent antioxidant properties might be due to the enhancement of amphiphilicity in hydrogelators, which has led to the generation of reactive oxygen species (ROS) in a facile manner, a probable mechanism to damage the microbial membrane, the driving force behind the antimicrobial efficacy. Also, the constructs exhibited proteolytic resistance and remarkable biocompatibility toward mammalian cells. Thus, based on the above benchmarks, the homochiral hydrogelator IV was seived out from a pool of seven, and we proceeded toward its in vivo evaluation using full-thickness excisional wounds in Wister rats. The scaffolds also accentuated the re-epithelialization as well in comparison to the negative control, thereby facilitating the wound closure process in a very short span of time (10 days). Overall, our in vitro and in vivo analysis certifies hydrogelator IV as an ideal dressing material that might hold immense promise for future wound care management.

Clinician-to-clinician connectedness and access to gastric cancer surgery at National Cancer Institute-designated cancer centers.

BACKGROUND: For patients with gastric cancer, the pathway from primary care (PC) clinician to gastroenterologist to cancer specialist (medical oncologist or surgeons) is referral dependent. The impact of clinician connectedness on disparities in quality gastric cancer care, such as at National Cancer Institute-designated cancer centers (NCI-CC), remains underexplored. This study evaluated how clinician connectedness influences access to gastrectomy at NCI-CC. METHODS: Maryland's All-Payer Claims Database was used to evaluate 667 patients who underwent gastrectomy for cancer from 2013 to 2018. Two separate referral linkages, defined as ≥9 shared patients, were examined: (1) PC clinicians to gastroenterologists at NCI-CC and (2) gastroenterologists to cancer specialists at NCI-CC. Multiple logistic regression models determined associations between referral linkages and odds of undergoing gastrectomy at NCI-CC. RESULTS: Only 15% of gastrectomies were performed at NCI-CC. Patients of gastroenterologists with referral links to cancer specialists at NCI-CC were more likely to be <65 years, male, White, and privately insured. Every additional referral link between PC clinician and gastroenterologist at NCI-CC and between gastroenterologist and cancer specialist at NCI-CC increased the odds of gastrectomy at NCI-CC by 71% and 26%, respectively. Black patients had half the odds as White patients in receiving gastrectomy at NCI-CC; however, adjusting for covariates including clinician-to-clinician connectedness attenuated this observation. CONCLUSION: Patients of clinicians with low connectedness and Black patients are less likely to receive gastrectomy at NCI-CC. Enhancing clinician connectedness is necessary to address disparities in cancer care. These results are relevant to policy makers, clinicians, and patient advocates striving for health equity.

Acute Hepatitis E Virus Infection Triggering Autoimmune Hepatitis in a Patient With Chronic Liver Disease: Case Report and the Review of the Literature.

Acute viral hepatitis E (HEV) is the most common form of acute viral hepatitis in India. It is associated with self-limiting disease in most cases. However, the chronic form of HEV is also being increasingly recognized. Other viral infections like the hepatitis A virus (HAV) have been implicated in inciting autoimmune hepatitis. HEV infection has been associated with the formation of circulating liver-directed autoantibodies, however autoimmune liver disease following acute HEV infection has been rarely reported. Here we present a case of a 72-year-old diabetic lady who presented to us with an asymptomatic rise of liver enzymes. Investigations suggested metabolic dysfunction associated with steatotic liver disease. After three months of the diagnosis, she developed acute-on-chronic liver failure and her anti-HEV came out positive. She was managed accordingly. Afterwards patient had persistent high liver enzymes, so she underwent a liver biopsy. Her liver biopsy was compatible with autoimmune hepatitis.