Rojasvillarreal5349
Trajectory surface hopping combined with ab initio electronic structure calculations is a popular and powerful approach for on-the-fly nonadiabatic dynamics simulations. For large systems, however, this remains a significant challenge because of the unaffordable computational cost of large-scale electronic structure calculations. Here, we present an efficient divide-and-conquer approach to construct the system Hamiltonian based on Wannier analysis and machine learning. In detail, the large system under investigation is first decomposed into small building blocks, and then all possible segments formed by building blocks within a cutoff distance are found out. Ab initio molecular dynamics is carried out to generate a sequence of geometries for each equivalent segment with periodicity. The Hamiltonian matrices in the maximum localized Wannier function (MLWF) basis are obtained for all geometries and utilized to train artificial neural networks (ANNs) for the structure-dependent Hamiltonian elements. Taking advantage of the orthogonality and spatial locality of MLWFs, the one-electron Hamiltonian of a large system at arbitrary geometry can be directly constructed by the trained ANNs. As demonstrations, we study charge transport in a zigzag graphene nanoribbon (GNR), a coved GNR, and a series of hybrid GNRs with a state-of-the-art surface hopping method. The interplay between delocalized and localized states is found to determine the electron dynamics in hybrid GNRs. Our approach has successfully studied GNRs with >10 000 atoms, paving the way for efficient and reliable all-atom nonadiabatic dynamics simulation of general systems.The atmospheric degradation mechanism of dicarboxylic acids (DCAs) initiated by hydroxyl radicals has been theoretically investigated at the DLPNO-CCSD(T)/def2-TZVP//BH&HLYP/6-311++G(d,p) level of theory. In the presence of O2, the degradation of DCAs by hydroxyl radicals takes place through a two-step mechanism the α-H elimination and the degradation of the peroxyl radical intermediate. The latter degradation mechanism is easy to proceed for the exothermic process of radical recombination. Therefore, the degradation rate of DCAs is determined by an α-H elimination step, which is accelerated in the case of long carbon-chain DCAs with a lower energy barrier. Canonical variational transition state theory has been employed to estimate the rate constants of the H-elimination step of the DCA degradation reaction by hydroxyl radicals over the temperature range of 220-1000 K.The low-cost and profusion of sodium reserves make Na-ion batteries (NIBs) a potential candidate to lithium-ion batteries for grid-scale energy storage applications. NaVOPO4 has been recognized as one of the most promising cathodes for high-energy NIBs, owing to their high theoretical capacity and energy density. However, their further application is hindered by the multiphase transition and conductivity confinement. Herein, we proposed a feasible, one-step hydrothermal synthesis to regulate the synthesis of α-NaVOPO4 with controlled morphologies. The electrochemical properties of the NaVOPO4 electrode can be significantly enhanced taking Ketjen black (KB) as the optimized conductive carbon. Besides, combining with the nanocrystallization and construction of the conductive framework via high-energy ball milling, taking KB as the conductive carbon, the as-prepared NaVOPO4/5%KB exhibits superior Na-storage performance (140.2 mA h g-1 at 0.1 C and a capacity retention of 84.8% over 1000 cycles at 10 C) to the original NaVOPO4 (128.5 mA h g-1 at 0.1 C and a capacity retention of 83.1% over 1000 cycles at 10 C). Moreover, the aqueous full cell with NaTi2(PO4)3 as the anode delivers a capacity of 114.7 mA h g-1 at 0.2 C (141 W h kg-1 energy density) and 80.6% capacity retention over 300 cycles at 5 C. The excellent electrochemical performance can be attributed to the nanosized structural and enhanced interfacial effect, which could be rewarding to construct electron transportation tunnels, thus speeding up the Na+-diffusion kinetics. The modified strategy provides an efficient approach to intensify the electrochemical performance, which exhibits potential application of the NaVOPO4 cathode for NIBs.
Subcutaneous dystrophic tissue (DT) produced by insulin injection causes dysglycemia owing to inadequate absorption of insulin. However, precise techniques for measuring DT have not been established. Shear wave elastography (SWE) is an imaging technology that can quantify tissue stiffness. In this study, insulin injection-induced DT was quantified using SWE to generate whole-abdominal wall subcutaneous tissue by three-dimensional (3D) imaging in patients with type 2 diabetes who were treated with multiple insulin injections.
Seven patients with type 2 diabetes were recruited who received long-standing multiple insulin injections. Using SWE, the shear wave velocity (SWV) of DT and control (normal subcutaneous tissue) was measured. Furthermore, two of seven patients underwent whole-abdominal SWE examination to calculate the proportion of DT. A subcutaneous insulin tolerance test was also performed in both the DT and control tissues.
The SWV in DT was significantly higher than that in the control tissue (2.87 [2.66-2.98] vs 1.29 [1.23-1.44] m/s, P < 0.01). The proportion of the DT volume was 0.67% and 5.21% for two individuals from the entire abdominal subcutaneous tissue volume. The area under the curve for the subcutaneously injected insulin aspart concentration at the DT sites was lower than that of the control tissue (75.0 [52.1-111] vs 116 [86.9-152.5] h*mU/L, P = 0.1).
SWE can be useful in quantifying abdominal subcutaneous insulin-induced DT, especially the 3D volume of insulin injection-induced DT from the entire abdominal subcutaneous tissue. This study is the first to examine the volume and distribution of abdominal subcutaneous DT using SWE.
SWE can be useful in quantifying abdominal subcutaneous insulin-induced DT, especially the 3D volume of insulin injection-induced DT from the entire abdominal subcutaneous tissue. This study is the first to examine the volume and distribution of abdominal subcutaneous DT using SWE.
The purpose of this systematic review and meta-analysis was to determine the effect of nerve transfer surgery for brachial plexus injury (BPI) on patient-reported outcomes.
MEDLINE, EMBASE, and CINAHL were searched and screened in duplicate for relevant studies on September 25, 2019 and repeated June 24, 2020.
The patient population included male and female patients who received nerve transfer surgery for BPI. Further inclusion criteria were (1) all levels of evidence; (2) published in English; (3) conducted in humans; and (4) report of patient-reported outcome. Two reviewers independently abstracted data regarding injury type, surgical technique, surgical timing, follow-up duration, strength, and patient-reported outcome measures. Quality was assessed in duplicate using the Methodological Index for Non-Randomized Studies criteria.
Twenty-one studies involving 464 participants were included in analyses. The mean age ± SD was 32.4 ± 1.8 (range 5-77) and 89.2% of included participants were male. The meaes within BPI are warranted.
Patient-reported outcomes following nerve transfer for BPI are infrequently reported in the literature. Although patient-reported outcomes demonstrate variable postoperative improvement, there is evidence of ongoing limitations and postoperative DASH scores report a high degree of ongoing disability. Future studies with greater reporting as well as validation of patient-reported outcomes within BPI are warranted.Pleomorphic adenoma of the salivary gland is a well-established and recognized diagnosis; however, pleomorphic adenomas of the breast are rare and can be difficult to diagnose on cytology or intraoperatively. We report a case that was misdiagnosed on a fine needle aspiration and frozen section. The pitfalls, differential diagnoses, and current management are discussed.
We aimed to study the predictive ability of visit-to-visit variability in albuminuria for changes in renal function in patients with type 2 diabetes mellitus.
The cohort study was carried out in a single medical center. In the model development cohort of 1008 subjects, we developed the albuminuria variability score (AVS) to evaluate the visit-to-visit variability in albuminuria, which was the percentage of the number of changes in the urine albumin creatinine ratio ≥3.39 mg/mmol among all visit-to-visit urine albumin creatinine ratio differences within an individual. Multivariate logistic regression was applied to predict the influence of AVS levels on the occurrence of study end-points. In another independent validation cohort of 310 participants, survival analysis was carried out to evaluate the ability of AVS in predicting the study end-point.
In the model development cohort, a higher AVS was associated with higher adjusted odds of having a declined or rapidly declined estimated glomerular filtratinvestigations are warranted to elucidate the potential clinical applications.Metastasis is the primary reason of death in patients with cancer. Small nucleolar noncoding RNAs (snoRNAs) are conserved 60-300 nucleotide noncoding RNAs, involved in post-transcriptional regulation of mRNAs and noncoding RNAs. Despite their essential roles in cancer, the roles of snoRNAs in epithelial-mesenchymal transition (EMT)-induced metastasis have not been studied extensively. Here, we used small RNA sequencing to screen for snoRNAs related to EMT and breast cancer metastasis. We found a higher expression of SNORA71A in metastatic breast cancer tissues compared to nonmetastatic samples. Additionally, SNORA71A promoted the proliferation, migration, invasion and EMT of MCF-7 and MDA-MB-231 cells. Mechanistically, SNORA71A elevated mRNA and protein levels of ROCK2, a negative regulator of TGF-β signaling. Rescue assays showed ROCK2 abrogated the SNORA71A-mediated increase in proliferation, migration, invasion and EMT. Binding of SNORA71A to mRNA stability regulatory protein G3BP1, increased ROCK2 mRNA half-life. Furthermore, G3BP1 depletion abolished the SNORA71A-mediated upregulation of ROCK2. In vivo, SNORA71A overexpression promoted breast tumor growth, and SNORA71A knockdown inhibited breast cancer growth and metastasis. We suggest SNORA71A enhances metastasis of breast cancer by binding to G3BP1 and stabilizing ROCK2.Iron deficiency is a concern for athletes due to potential for performance impairments attributed to lower iron status with, or without, accompanying anemia. Despite the high interest in the topic for endurance athletes and medical providers who care for this population, the evaluation and management of athletes with iron deficiency is still evolving, particularly in relation to iron deficiency non-anemia (IDNA). BAY 2666605 chemical structure This narrative review presents causes of iron deficiency in the athlete, clinical presentation, differential diagnoses, diagnostic evaluation, and proposed strategies for treatment.
Scalp injection with mesotherapy (LC cell hair essence) helps in anchoring hair follicles and might have good therapeutic efficacy and lower side effects than Botox in the treatment of androgenetic alopecia (AGA).
To assess the trichoscopy and the clinical therapeutic response of LC hair essence serum injection vs. botulinum toxin (A) injection in the treatment of androgenetic alopecia.
Sixty-two AGA patients were included in the present study. Group I consisted of 31 patients who were injected with 1ml of LC hair essence serum diluted with 0.5ml of 0.9% normal saline once weekly for 8weeks, and Group II involved 31 patients who were injected with 50 units of botulinum toxin A. Trichoscopic examination and photo documentation were done for every case before starting treatment (baseline) and after treatment with monthly follow-up to the patients.
There was a significant difference between baseline trichoscopy findings and at the end of sixth month in Botox group, and the difference was highly significant in LC group; there was a statistically significant increase in the frequency of side effects (irritation and headache) among Group II compared with that of Group I.
