Minimally invasive palliative treatment of malignant tracheoesophageal fistula using cardiac septal occluder.

INTRODUCTION: Tracheoesophageal fistula (TEF) especially malignant TEF (mTEF) is an uncommon yet critical medical condition necessitating immediate intervention. This life-threatening condition frequently manifests in critically ill patients who are dependent on prolonged mechanical ventilation and are unsuitable candidates for thoracotomy due to their compromised health status. The Management of these mTEF patients remain a significant challenge.This study aimed to evaluate the safety and efficacy of using a cardiac septal occluder for the closure of mTEF. METHODS: 8 patients with mTEF underwent closure surgery using atrial/ventricular septal defect (ASD/VSD) septal occluders at the Respiratory Department of HuBei Yichang Central People's Hospital from 2021 to 2023. The procedure involved percutaneous placement of the occluder through the fistula to achieve closure. RESULTS: The placement of the cardiac septal occluder was successfully achieved with ease and efficiency in all patients. The study demonstrated that the use of cardiac septal occluder therapy in patients with mTEF can alleviate symptoms, improve quality of life, and enhance survival rates, with no significant complications observed. Furthermore, the study provided comprehensive details on surgical indications, preoperative evaluation and diagnosis, selection of occluder, methods of occlusion, and postoperative care. CONCLUSIONS: The application of cardiac septal occluder in the treatment of mTEF is a safe and effective palliative treatment. This approach may be particularly beneficial for patients with a high risk of complications and mortality associated with traditional surgical interventions.

Periductal Mastitis, a Disease with Distinct Clinicopathological Features from Granulomatous Lobular Mastitis.

Purpose: Periductal mastitis (PDM) is a chronic inflammatory lesion of the breast with an unknown etiology, and it is difficult for clinicians to differentiate it from granulomatous lobular mastitis (GLM), although they have different treatment strategies and prognosis. This study aimed to investigate the differences in their clinicopathologic features to inform treatment strategies. Patients and Methods: Between 2011 and 2020, 121 patients diagnosed with PDM and 57 patients with GLM were retrospective analysis. Patient data were extracted on demographics, clinical presentation, pathologic characteristics, treatments and clinical response. Histopathological evaluations were performed on core needle biopsy specimens. Immunohistochemical stains using antibodies against CD3, CD4, CD8, CD20, and CD138 was performed to define immune cell infiltration. Results: PDM patients had a higher median age compared to GLM patients (38 vs 32, p<0.001). PDM was primarily located in the areolar area, while GLM predominantly affected the peripheral quadrant of the breast (56.20% vs 75.44%, p<0.001). Histopathologically, more ductal dilatation (90.08% vs 3.51%, p<0.001), ductal wall thickening (47.93% vs 1.75%, p<0.001), and ductal rupture (44.63% vs 5.26%, p<0.001) were observed in PDM. GLM presented with significantly more granuloma (94.74% vs 10.74%, p<0.001), microabscess (68.42% vs 28.93%, p<0.001), and lipid vacuole (40.35% vs 8.26%, p<0.001) formation than PDM. Immunohistochemical analysis revealed a significant presence of CD20+ B lymphocytes in PDM and a higher prevalence of CD8+ T lymphocytes in GLM, indicating differing immune responses. Treatment outcomes varied, with PDM patients responding well to surgery and anti-mycobacterial therapy, while GLM patients showed favorable responses to steroid therapy. Conclusion: PDM is a specific entity with a similar clinical presentation but distinct histopathological features and immune profiles to GLM. Further research is needed to elucidate the pathogenesis and optimize therapeutic approaches for these breast inflammatory conditions.

Study on the Flow Characteristics of Heavy Oil-Water Two-Phase Flow in the Horizontal Pipeline.

Aiming at the problem of transportation for heavy oil during the middle-later development stages of the Lvda oilfield, based on the self-developed design of a visual circulating flow experimental apparatus for heavy oil-water two-phase flow-the flow regime characteristics and corresponding drag properties of the two-phase flow of Lvda viscous oil, which is simulated by 500# industrial white oil and water in a horizontal pipeline are investigated experimentally. According to the Kelvin-Helmholtz instability theory, the flow pattern transition criteria from stratified flow to annular flow (AF) are proposed. The effects of 0.11-0.90 m/s oil superficial velocities, 0.06-1.49 m/s water superficial velocities, and 0.09-0.93 input water cuts on the drag reduction effect of different flow regimes are analyzed. The experimental results indicated that with the increase of mixing velocity and water volume fraction, stratified flow, AF, oil plug flow, and dispersed oil lump flow are successively observed in the horizontal heavy oil-water two-phase flow, in which AF is the main flow pattern. As the Froude number increases to 4.0, the input water volume fraction does not change any more and remains at about 10% of the total flow rate in the process of converting from stratified flow to AF. The four delivery approaches can archive the reduction of transportation resistance for heavy oil at different degrees, in which the transportation of heavy oil surrounded by a water ring has the best effect of drag reduction. At the optimal working conditions of 0.61 m/s oil superficial velocity, 0.07 m/s water superficial velocity, and 0.10 input water cut, the pressure drop of water annulus conveying for heavy oil is only 1/62.54 of that of separate transport for pure heavy oil under the same oil flow rate.

Efficacy and safety of anti-angiogenic drug monotherapy and combination therapy for ovarian cancer: a meta-analysis and trial sequential analysis of randomized controlled trials.

Background: As the development of novel anti-angiogenic drugs and the continuous evolution of guideline recommendations, the efficacy and safety of anti-angiogenic agents in ovarian cancer (OC) remains unclear. Consequently, a meta-analysis was carried out to assess the efficacy and safety of anti-angiogenic drug monotherapy and combination therapy for OC. Methods: An exhaustive literature review was performed across multiple databases, including PubMed, Embase, Web of Science, and Cochrane, encompassing all relevant randomized controlled trials (RCTs) up until 6 April 2024. The evaluation of efficacy outcomes incorporated progression-free survival (PFS), overall survival (OS), and objective response rate (ORR). Safety was assessed through the occurrence of any grade adverse events (AEs) and grade ≥3 AEs. Synthesis of the data involved the calculation of hazard ratios (HRs), relative risks (RRs), and their corresponding 95% confidence intervals (CIs) and prediction intervals (PIs). Trial sequential analysis was executed employing TSA v0.9.5.10 Beta software, STATA 12.0, and R software 4.3.1. Results: In this meta-analysis, 35 RCTs were included, encompassing 16,199 subjects in total. The overall analysis indicated that anti-angiogenic drug combination therapy significantly improved PFS (HR [95% CI] = 0.678 [0.606-0.759], 95% PI: 0.415-1.108), OS (HR [95% CI] = 0.917 [0.870-0.966], 95% PI: 0.851-0.984), and ORR (RR [95% CI] = 1.441 [1.287-1.614], 95% PI: 1.032-2.014), but also increased the incidence of grade ≥3 AEs (RR [95% CI] = 1.137 [1.099-1.177], 95% PI: 1.011-1.252). The analysis did not corroborate any benefit of anti-angiogenic monotherapy over placebo concerning PFS (HR [95% CI] = 0.956 [0.709-1.288], 95% PI: 0.345-2.645) and OS (HR [95% CI] = 1.039 [0.921-1.173], 95% PI: 0.824-1.331). However, it was observed that monotherapy with anti-angiogenic drugs did increase the incidence of any grade AEs (RR [95% CI] = 1.072 [1.036-1.109], 95% PI: 0.709-1.592). Conclusion: Our study confirmed the PFS, OS, and ORR benefits of anti-angiogenic drug combination therapy for OC patients. The efficacy results of anti-angiogenic monotherapy necessitates further evaluation as more RCTs become available. Clinicians should be vigilant of AEs when administering anti-angiogenic agents in a clinical setting.

Co-production of fermentable sugars and highly active lignin from eucalyptus via a mild preprocessing with diethylene glycol and chromic chloride.

Eucalyptus was pretreated with diethylene glycol catalyzed by 0.02 mol/L CrCl3 for 10 min, resulting in 91 % delignification and 98 % cellulose recovery, with trace fermentation inhibitors generated. After the mild pretreatment, the accessibility and affinity of cellulase to eucalyptus was enhanced, especially since enzyme adsorption rate increased by 1.6-fold. Therefore, glucose yield of pretreated eucalyptus was 7.9-fold higher than that of untreated eucalyptus after hydrolyzed 48 h, in which the maximum glucose concentration reached 62 g/L from eucalyptus by adding Tween 80. According to the characterization analysis, the structure of the eucalyptus lignin-carbohydrate complexes structure was destroyed during the pretreatment, while lignin fragments was likely reacted with diethylene glycol to form the stabilized aromatic ethers. Moreover, the extracted Deg-lignin exhibited better performances than commercial alkali lignin such as higher fluorescence intensity, less negative surface charge, and lower particle size. The mild pretreatment method with diethylene glycol and CrCl3 provided a promising approach for co-production of fermentable sugars and high activity lignin from lignocellulosic biomass.

Gut Microbiota Improves Prognostic Prediction in Critically Ill COVID-19 Patients Alongside Immunological and Hematological Indicators.

The gut microbiota undergoes substantial changes in COVID-19 patients; yet, the utility of these alterations as prognostic biomarkers at the time of hospital admission, and its correlation with immunological and hematological parameters, remains unclear. The objective of this study is to investigate the gut microbiota's dynamic change in critically ill patients with COVID-19 and evaluate its predictive capability for clinical outcomes alongside immunological and hematological parameters. In this study, anal swabs were consecutively collected from 192 COVID-19 patients (583 samples) upon hospital admission for metagenome sequencing. Simultaneously, blood samples were obtained to measure the concentrations of 27 cytokines and chemokines, along with hematological and biochemical indicators. Our findings indicate a significant correlation between the composition and dynamics of gut microbiota with disease severity and mortality in COVID-19 patients. Recovered patients exhibited a higher abundance of Veillonella and denser interactions among gut commensal bacteria compared to deceased patients. Furthermore, the abundance of gut commensal bacteria exhibited a negative correlation with the concentration of proinflammatory cytokines and organ damage markers. The gut microbiota upon admission showed moderate prognostic prediction ability with an AUC of 0.78, which was less effective compared to predictions based on immunological and hematological parameters (AUC 0.80 and 0.88, respectively). Noteworthy, the integration of these three datasets yielded a higher predictive accuracy (AUC 0.93). Our findings suggest the gut microbiota as an informative biomarker for COVID-19 prognosis, augmenting existing immune and hematological indicators.

Minor (≤ 10%) Ground-Glass Opacity Component in Clinical Stage I Non-Small Cell Lung Cancer: Associations With Pathologic Characteristics and Clinical Outcomes.

Background: The presence of a ground-glass opacity (GGO) component is a favorable prognostic factor in non-small cell lung cancer (NSCLC), although the prognostic impact of a very small GGO component remains poorly investigated. Objective: To investigate the impact of a minor (≤10%) GGO component on the prognosis of clinical stage I NSCLC in comparison with pure-solid nodules. Methods: This retrospective study included 382 patients (mean age, 61 years; 210 men, 172 women) who underwent surgical resection between January 1, 2015 and December 31, 2015 for clinical stage I NSCLC appearing on preoperative chest CT as a nodule with a consolidation-to-tumor (CTR) ratio ≥0.9 and <1.0. Two radiologists independently assigned nodules to a minor-GGO (≥0.9 CTR <1.0) or pure-solid (CTR=1.0) groups. Recurrence-free survival (RFS) and cancer-specific survival (CSS) were assessed by Kaplan-Meier curves and compared between groups using log-rank tests. Cox proportional hazards models were used to assess associations with outcomes. Results: The two radiologists agreed for all nodules' classification into the minor-GGO (n=106) or pure-solid (n=276) groups. The mean CTR of the minor-GGO group was 0.93±0.02 (range, 0.90-0.97). Minor-GGO nodules, in comparison with pure-solid nodules, showed greater solid component diameter (2.68 vs 2.16 cm, p<.001) and total nodule diameter (2.89 vs 2.16 cm, p<.001). The minor-GGO group, in comparison with the pure-solid group, showed lower frequencies of visceral pleural invasion (6.6% vs 17.0%, P=.009), pathologic lymph node involvement (4.7% vs 20.3%, P<.001), and epidermal growth factor mutation (71.6% vs 39.9%; P<.001). The minor-GGO group, in comparison with the pure-solid group, showed better 5-year RFS (83.4% vs 55.0%; P<.001) and better 5-year CSS (92.4% vs 76.4%, P=.004). In multivariable analysis adjusting for patient, imaging, pathologic, and genetic factors, a minor-GGO component was independently associated with a decreased likelihood of recurrence (HR=0.37, P=.001) but not with the likelihood of CSS. Conclusion: Among patients with clinical stage I NSCLC, cancers with a minor-GGO component were associated with a better prognosis versus those with a pure-solid appearance. Clinical Impact: Radiologists encountering predominantly solid nodules on CT should carefully assess images for even a minor-GGO component given the favorable prognosis.

Superdurable Full-Life Superhydrophobic Composite Block.

Superhydrophobic materials are attractive for industrial development but plagued by poor mechanical stability. Herein, a superdurable full-life superhydrophobic composite block is designed and fabricated by embedding near-zero contractive superhydrophobic silica aerogel into a rigid iron-nickel foam structured similarly to a regular dodecahedron. The synergistic protection afforded by these materials ensures superrobust mechanical stability for the composite block, which features a high compressive strength of up to ≈7.4 MPa, and ultralow Taber abrasion of down to ≈0.567 mm after withstanding 50 000 cycles, and highly efficient water harvesting capability of up to ≈3114.3 mg min-1 cm-2 at a supercooling degree of 40 K. This robust material system provides a novel strategy to design superhydrophobic materials capable of withstanding extreme conditions, including high temperature, humidity, pressure, and abrasion.

Inorganic Composition Modulation of Solid Electrolyte Interphase for Fast Charging Lithium Metal Batteries.

The solid electrolyte interphase (SEI) with lithium fluoride (LiF) is critical to the performance of lithium metal batteries (LMBs) due to its high stability and mechanical properties. However, the low Li ion conductivity of LiF impedes the rapid diffusion of Li ions in the SEI, which leads to localized Li ion oversaturation dendritic deposition and hinders the practical applications of LMBs at high-current regions (>3 C). To address this issue, a fluorophosphated SEI rich with fast ion-diffusing inorganic grain boundaries (LiF/Li3P) is introduced. By utilizing a sol electrolyte that contains highly dispersed porous LiF nanoparticles modified with phosphorus-containing functional groups, a fluorophosphated SEI is constructed and the presence of electrochemically active Li within these fast ion-diffusing grain boundaries (GBs-Li) that are non-nucleated is demonstrated, ensuring the stability of the Li || NCM811 cell for over 1000 cycles at fast-charging rates of 5 C (11 mA cm-2). Additionally, a practical, long cycling, and intrinsically safe LMB pouch cell with high energy density (400 Wh kg-1) is fabricated. The work reveals how SEI components and structure design can enable fast-charging LMBs.

Deciphering the Enigma of Intramyocardial Hemorrhage Following Reperfusion Therapy in Acute ST-Segment Elevation Myocardial Infarction: A Comprehensive Exploration from Mechanisms to Therapeutic Strategies.

Acute ST-segment elevation myocardial infarction (STEMI) is a formidable challenge in cardiovascular medicine, demanding advanced reperfusion strategies such as emergency percutaneous coronary intervention. While successful revascularization is pivotal, the persistent "no-reflow" phenomenon remains a clinical hurdle, often intertwined with microvascular dysfunction. Within this intricate scenario, the emergence of intramyocardial hemorrhage (IMH) has garnered attention as a significant contributor. This review offers a detailed exploration of the multifaceted relationship between IMH and the "no-reflow" phenomenon, delving into the mechanisms governing IMH occurrence, state-of-the-art diagnostic modalities, predictive factors, clinical implications, and the evolving landscape of preventive and therapeutic strategies. The nuanced examination aims to deepen our comprehension of IMH, providing a foundation for the identification of innovative therapeutic avenues and enhanced clinical outcomes for STEMI patients.

The impact of bolus on clinical outcomes for post-mastectomy breast cancer patients treated with IMRT: data from China.

PURPOSE: This study aims to investigate the effects of chest wall bolus in intensity-modulated radiotherapy (IMRT) technology on clinical outcomes for post-mastectomy breast cancer patients. MATERIALS AND METHODS: This retrospective study included patients with invasive carcinoma ((y)pT0-4, (y)pN0-3) who received photon IMRT after mastectomy at the Affiliated Hospital of Qingdao University from 2014 to 2019. The patients were divided into two groups based on whether they received daily bolus application or not, and the baseline characteristics were matched using propensity score matching (PSM). Cumulative incidence (CI) of local recurrence (LR), locoregional recurrence (LRR), overall survival (OS) and disease-free survival (DFS) were evaluated with a log-rank test. Acute skin toxicity and late radiation pneumonia was analyzed using chi-square test. RESULTS: A total of 529 patients were included in this study, among whom 254 (48%) patients received bolus application. The median follow-up time was 60 months. After matching, 175 well-paired patients were selected. The adjusted 5-year outcomes (95% confidence interval) in patients treated with and without bolus were, respectively: CI of LR 2.42% (0.04-4.74) versus 2.38% (0.05-4.65), CI of LRR 2.42% (0.04-4.74) versus 3.59% (0.73-6.37), DFS 88.12% (83.35-93.18) versus 84.69% (79.42-90.30), OS 94.21% (90.79-97.76) versus 95.86% (92.91-98.91). No correlation between bolus application and skin toxicity (P = 0.555) and late pneumonia (P = 0.333) was observed. CONCLUSIONS: The study revealed a low recurrence rate using IMRT technology. The daily used 5 mm chest wall bolus was not associated with improved clinical outcomes.

PD-1 blockade immunotherapy as a successful rescue treatment for disseminated adenovirus infection after allogeneic hematopoietic stem cell transplantation.

Disseminated adenovirus infection is a complication with a relatively high mortality rate among patients undergoing hematopoietic stem cell transplantation. The low efficacy and poor availability of current treatment options are of major concern. Programmed cell death 1 (PD-1) blockade has been used to treat several chronic viral infections. Herein, we report a case of disseminated adenovirus infection in the early posttransplant period. The patient was diagnosed with diffuse large B-cell lymphoma at first and underwent 8 cycles of chemotherapy, including rituximab. She was subsequently diagnosed with acute myeloid leukemia and received haploidentical transplantation. She was diagnosed with Epstein‒Barr virus (EBV)-positive posttransplant lymphoproliferative disorder (PTLD) 2 months after the transplant, and 3 doses of rituximab were administered. The patient was diagnosed with disseminated adenovirus infection with upper respiratory tract, gastrointestinal tract and blood involved at 3 months after transplantation. She was first treated with a reduction in immunosuppression, cidofovir and ribavirin. Then, the patient received salvage treatment with the PD-1 inhibitor sintilimab (200 mg) after achieving no response to conventional therapy. The adenovirus was cleared 3 weeks later, and concomitant EBV was also cleared. Although the patient developed graft-versus-host disease of the liver after the administration of the PD-1 inhibitor, she was cured with steroid-free therapy. Therefore, PD-1 blockade immunotherapy can be considered a promising treatment option for patients with disseminated adenovirus infection after transplantation, with fully weighing the hazards of infection and the side effects of this therapy.

Functionalized DNA Origami-Enabled Detection of Biomarkers.

Biomarkers are crucial physiological and pathological indicators in the host. Over the years, numerous detection methods have been developed for biomarkers, given their significant potential in various biological and biomedical applications. Among these, the detection system based on functionalized DNA origami has emerged as a promising approach due to its precise control over sensing modules, enabling sensitive, specific, and programmable biomarker detection. We summarize the advancements in biomarker detection using functionalized DNA origami, focusing on strategies for DNA origami functionalization, mechanisms of biomarker recognition, and applications in disease diagnosis and monitoring. These applications are organized into sections based on the type of biomarkers - nucleic acids, proteins, small molecules, and ions - and concludes with a discussion on the advantages and challenges associated with using functionalized DNA origami systems for biomarker detection.

Native T1-mapping as a predictor of progressive renal function decline in chronic kidney disease patients.

BACKGROUND: To investigate the potential of Native T1-mapping in predicting the prognosis of patients with chronic kidney disease (CKD). METHODS: We enrolled 119 CKD patients as the study subjects and included 20 healthy volunteers as the control group, with follow-up extending until October 2022. Out of these patients, 63 underwent kidney biopsy measurements, and these patients were categorized into high (25-50%), low (< 25%), and no renal interstitial fibrosis (IF) (0%) groups. The study's endpoint event was the initiation of renal replacement therapy, kidney transplantation, or an increase of over 30% in serum creatinine levels. Cox regression analysis determined factors influencing unfavorable kidney outcomes. We employed Kaplan-Meier analysis to contrast kidney survival rates between the high and low T1 groups. Additionally, receiver-operating characteristic (ROC) curve analysis assessed the predictive accuracy of Native T1-mapping for kidney endpoint events. RESULTS: T1 values across varying fibrosis degree groups showed statistical significance (F = 4.772, P < 0.05). Multivariate Cox regression pinpointed 24-h urine protein, cystatin C(CysC), hemoglobin(Hb), and T1 as factors tied to the emergence of kidney endpoint events. Kaplan-Meier survival analysis revealed a markedly higher likelihood of kidney endpoint events in the high T1 group compared to the low T1 value group (P < 0.001). The ROC curves for variables (CysC, T1, Hb) tied to kidney endpoint events demonstrated area under the curves(AUCs) of 0.83 (95%CI: 0.75-0.91) for CysC, 0.77 (95%CI: 0.68-0.86) for T1, and 0.73 (95%CI: 0.63-0.83) for Hb. Combining these variables elevated the AUC to 0.88 (95%CI: 0.81-0.94). CONCLUSION: Native T1-mapping holds promise in facilitating more precise and earlier detection of CKD patients most at risk for end-stage renal disease.

[Analysis of clinical characteristics and molecular genetics in eighteen patients with 1q21.1 microdeletion syndrome].

OBJECTIVE: To explore the clinical characteristics of 1q21.1 microdeletion by using single nucleotide polymorphism microarrays (SNP array). METHODS: Eighteen cases of 1q21.1 microdeletion syndrome diagnosed at the Longgang District Maternal and Child Health Care Hospital of Shenzhen City from June 2017 to December 2022 were selected as the study subjects. Clinical data of the patients were collected. Results of chromosomal karyotyping and SNP assay were retrospectively analyzed. RESULTS: Among the 18 cases with 1q21.1 microdeletions, 13 had a deletion between BP3 and BP4, 4 had a deletion between BP1/BP2 and BP4, whilst 1 had a proximal 1q21.1 deletion (between BP2 and BP3) involving the Thrombocytopenia-absent radius (TAR) region. The deletions had spanned from 360 kb to 3.9 Mb, which encompassed the GJA5, GJA8, CHD1L, RBM8AB and other morbid genes. In three families, the proband child has inherited the same 1q21.1 microdeletion from their parents, whose clinical phenotype was normal or slightly abnormal. The clinical phenotypes of 1q21.1 microdeletion had included cognitive or behavioral deficits in 9 cases (9/18, 50.0%), growth retardation in 8 cases (8/18, 44.4%), craniofacial deformities in 7 cases (7/18, 38.8%), cardiovascular malformations in 5 cases (5/18, 27.8%), and microcephaly in 3 cases (3/18, 16.7%). CONCLUSION: 1q21.1 microdeletion syndrome has incomplete penetrance and varied expression such as intellectual impairment, growth and development delay, and microcephaly, with a wide range of non-specific phenotypes.

Optimal response to tislelizumab plus chemotherapy in metastatic triple-negative breast cancer: a case report and literature review.

Metastatic triple-negative breast cancer (mTNBC) has the worst prognosis among breast cancer subtypes. Immune checkpoint inhibitors (ICIs) plus chemotherapy have promising survival benefits. Herein, we report a 51-year-old woman whose metastatic lesions were diagnosed as triple-negative subtype and who received tislelizumab plus eribulin treatment and achieved excellent efficacy. To our knowledge, this study is the first attempt to present tislelizumab in combination with eribulin for mTNBC treatment. New treatments resulting in prolonged survival and durable clinical responses would benefit mTNBC patients. Then, we summarize the possible influencing factors of the interaction between tislelizumab and eribulin.

Effects of collagen-based coating with chitosan and ε-polylysine on sensory, texture, and biochemical changes of refrigerated Nemipterus virgatus fillets.

In order to evaluate the effects of chitosan, ε-polylysine, and collagen on the preservation properties of refrigerated Nemipterus virgatus, samples were tested with different treatments for 10 days, namely chitosan, ε-polylysine and collagen (CH + ε-PL + CA), chitosan and ε-polylysine (CH + ε-PL), chitosan and collagen (CH + CA), ε-polylysine and collagen (ε-PL + CA), and the uncoated sample (CK). The results demonstrated that the bio-coating exhibited better preservation effects. The CH + ε-PL + CA, CH + ε-PL, CH + CA, ε-PL + CA treatments could significantly inhibit bacterial growth and retard the increase of total volatile base nitrogen (TVB-N), 2-thiobarbituric acid (TBA), K-value, and total viable counts (TVC) in N. virgatus fillets. The pH of all samples decreased and reached its lowest value on day 6, then increased significantly at the end of the experiment (p < .05). Water-holding capacity (WHC) of all the groups decreased continuously throughout storage, and CK reached 66.03% on day 6, which is significantly lower than CH + ε-PL + CA, CH + ε-PL, CH + CA, and ε-PL + CA (p < .05). On the contrary, the sensory scores of CH + ε-PL + CA, CH + ε-PL, CH + CA, and ε-PL + CA were significantly higher than the control, and the score of CH + ε-PL + CA (p < .05) was the best among all the groups. In terms of texture, CH + PL + CA also showed less cell shrinkage and tighter muscle fiber arrangement compared to other treatments. To sum up, the CH + PL + CA bio-coating proved to be a promising method for maintaining the storage quality of N. virgatus under refrigerated storage conditions.

Score Dynamics: Scaling Molecular Dynamics with Picoseconds Time Steps via Conditional Diffusion Model.

We propose score dynamics (SD), a general framework for learning accelerated evolution operators with large timesteps from molecular dynamics (MD) simulations. SD is centered around scores or derivatives of the transition log-probability with respect to the dynamical degrees of freedom. The latter play the same role as force fields in MD but are used in denoising diffusion probability models to generate discrete transitions of the dynamical variables in an SD time step, which can be orders of magnitude larger than a typical MD time step. In this work, we construct graph neural network-based SD models of realistic molecular systems that are evolved with 10 ps timesteps. We demonstrate the efficacy of SD with case studies of the alanine dipeptide and short alkanes in aqueous solution. Both equilibrium predictions derived from the stationary distributions of the conditional probability and kinetic predictions for the transition rates and transition paths are in good agreement with MD. Our current SD implementation is about 2 orders of magnitude faster than the MD counterpart for the systems studied in this work. Open challenges and possible future remedies to improve SD are also discussed.

A Study of the Adsorption Properties of Individual Atoms on the Graphene Surface: Density Functional Theory Calculations Assisted by Machine Learning Techniques.

In this research, the adsorption performance of individual atoms on the surface of monolayer graphene surface was systematically investigated using machine learning methods to accelerate density functional theory. The adsorption behaviors of over thirty different atoms on the graphene surface were computationally analyzed. The adsorption energy and distance were extracted as the research targets, and the basic information of atoms (such as atomic radius, ionic radius, etc.) were used as the feature values to establish the dataset. Through feature engineering selection, the corresponding input feature values for the input-output relationship were determined. By comparing different models on the dataset using five-fold cross-validation, the mathematical model that best fits the dataset was identified. The optimal model was further fine-tuned by adjusting of the best mathematical ML model. Subsequently, we verified the accuracy of the established machine learning model. Finally, the precision of the machine learning model forecasts was verified by the method of comparing and contrasting machine learning results with density functional theory. The results suggest that elements such as Zr, Ti, Sc, and Si possess some potential in controlling the interfacial reaction of graphene/aluminum composites. By using machine learning to accelerate first-principles calculations, we have further expanded our choice of research methods and accelerated the pace of studying element-graphene interactions.