Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects.

Hydrogen-atom transfer is crucial in a myriad of chemical and biological processes, yet the accurate and efficient description of hydrogen-atom transfer reactions and kinetic isotope effects remains challenging due to significant quantum effects on hydrogenic motion, especially tunneling and zero-point energy. In this paper, we combine transition state theory (TST) with the recently developed constrained nuclear-electronic orbital (CNEO) theory to propose a new transition state theory denoted CNEO-TST. We use CNEO-TST with CNEO density functional theory (CNEO-DFT) to predict reaction rate constants for two prototypical gas-phase hydrogen-atom transfer reactions and their deuterated isotopologic reactions.

Advancements in sacroiliac joint reduction for enhancing lumbosacral pain relief and achieving balanced gait: A literature review.

This article provides a comprehensive review of recent research advancements in sacroiliac joint reduction therapy for addressing lumbosacral pain and gait balance issues, delving into its application efficacy, future outlook, and existing challenges. Current literatures were searched on sacroiliac joint reduction therapy, lumbosacral pain and gait balance disorders using the databases PubMed and Cochrane. There were no restrictions when conducting the literature search with regard to publication date, study language, or study type.

Few-Mode Fiber with Low Spontaneous Raman Scattering for Quantum Key Distribution and Classical Optical Communication Coexistence Systems.

In this paper, the theoretical model of spontaneous Raman scattering (SpRS) in few-mode fiber (FMF) is discussed. The influence of SpRS on quantum key distribution (QKD) in FMF is evaluated by combining wavelength division multiplexing (WDM) and space division multiplexing (SDM) techniques. On this basis, an improved ring-assisted FMF is designed and characterized; the transmission distance can be increased by up to 54.

Electroacupuncture at Zusanli (ST36) Alleviate Intestinal Ischemia-Reperfusion Injury by Regulating the Cholinergic-miRNA 124 Pathway.

Objective: Intestinal ischemia-reperfusion injury (IIRI) is common in a variety of critical diseases and acute stress, and acupuncture is a promising treatment for IIRI. The aim of this study is to explore the mechanism of electroacupuncture (EA) at Zusanli (ST36) in improving IIRI from the perspective of the cholinergic anti-inflammatory pathway (CAP) and miRNA 124.

Methods: Seven groups of mice were performed: Control group, I/R group (IIRI model), EA group (I/R + EA), miRNA mimic group (I/R + EA + miRNA 124 mimic), miRNA inhibitor group (I/R + EA + miRNA 124 inhibitor), PNU group (I/R + EA + α7nAChR agonist), and MLA group (I/R + EA+ α7nAChR antagonist).

Crosstalk between O-GlcNAcylation and ubiquitination: a novel strategy for overcoming cancer therapeutic resistance.

Developing resistance to cancer treatments is a major challenge, often leading to disease recurrence and metastasis. Understanding the underlying mechanisms of therapeutic resistance is critical for developing effective strategies. O-GlcNAcylation, a post-translational modification that adds GlcNAc from the donor UDP-GlcNAc to serine and threonine residues of proteins, plays a crucial role in regulating protein function and cellular signaling, which are frequently dysregulated in cancer.

A green extraction method based on aqueous two-phase system for trace-level enrichment of multi-residue pesticides in traditional Chinese medicine prior to HPLC-MS/MS quantitative analysis.

At present, the matrix interference in traditional Chinese medicine (TCM) is still a great challenge for multi-residue pesticides analysis. Herein, an alcohol/salt aqueous two-phase system (ATPS) based on n-propanol and (NH)SO was developed by comparing the binodal curve phase diagrams and the extraction rates of pesticides. The specific extraction conditions, including the composition of the ATPS, temperature, pH, and extraction time were explored through single factor experiments, and subsequently optimized using orthogonal array design and response surface methodology.

Copper-Catalyzed Enantioconvergent Radical C(sp)-N Cross-Coupling to Access Chiral α-Amino-β-lactams.

A copper-catalyzed enantioconvergent radical C(sp)-N cross-coupling of racemic tertiary α-bromo-β-lactams with aromatic amines is developed under mild thermal reaction conditions. The use of a sterically demanded oxazoline-derived sulfonamide N,N,N-ligand is crucial for the reaction initiation and effective enantio-discrimination of the azetidinone-derived cyclic alkyl radicals. The strategy provides an attractive approach to access chiral α-amino-β-lactams, an important structural motif in many biologically active molecules.

Optimal approximations for the free boundary problems of the space-time fractional Black-Scholes equations using a combined physics-informed neural network.

The combined physics-informed neural network is employed to deal with the free boundary problems of fractional Black-Scholes equations. The solution assumption and the loss function are determined, the transfer learning is borrowed, the combined neural network with data enhancement layer is designed, then the classical Black-Scholes model is numerically solved and the comparative analysis of numerical results under different neural networks is made. For further insight into the long-term memory of fluctuation, the free boundary problems of the space-time Black-Scholes equations under Caputo, Caputo-Fabrizio and Atangana-Baleanu-Caputo fractional derivatives are studied.

A novel single-port robotic proximal gastrectomy with right-sided overlap and single-flap valvuloplasty (RPG-ROSF) to treat gastroesophageal cancer: A case report.

Robotic surgery has been widely used in surgical gastric cancer treatments, including proximal gastrectomy. Single-port robotic system is gaining more popularity in robotic surgery, but there has been no report on its application in robotic proximal gastrectomy with right-sided overlap and single-flap valvuloplasty (RPG-ROSF). Here, we report an RPG-ROSF using a novel single-port robotic system in a 51-year-old male patient with an early-stage gastroesophageal cancer detected by gastroscopy.

The prognostic role of palliative gastrectomy in advanced gastric cancer: a systematic review and meta-analysis.

Background: The effectiveness of palliative gastrectomy for advanced GC remains a topic of debate. This study sought to establish whether palliative gastrectomy has an impact on prolonging survival.

Methods: We carried out systematic searches in PubMed, Cochrane Library, Web of Science, and the EMBASE databases from database inception to July 2023 to gather studies that examined the connection between palliative gastrectomy and the prognosis of advanced GC.

Circ-CDK8 regulates SLC7A11-mediated ferroptosis by inhibiting miR-615-5p to promote progression in oral squamous cell carcinomas.

Ferroptosis is a new mode of programmed cell death distinct from necrosis, apoptosis, and autophagy, induced by iron-ion-dependent lipid peroxide accumulation. Circular RNAs are a class of endogenous non-coding RNAs that regulate the biological behavior of tumors. However, the role of circ-CDK8 in regulating ferroptosis, migration, and invasion of oral squamous cell carcinoma (OSCC) remains unknown.

Intrinsic ultralow lattice thermal conductivity in lead-free halide perovskites CsBiX (X = Br, I).

Lead-free halide perovskites have recently garnered significant attention due to their rich structural diversity and exceptionally ultralow lattice thermal conductivity (). Here, we employ first-principles calculations in conjunction with self-consistent phonon theory and Boltzmann transport equations to investigate the crystal structure, electronic structure, mechanical properties, and s of two typical vacancy-ordered halide perovskites, denoted with the general formula CsBiX (X = Br, I). Ultralow s of 0.

The clinicopathological significance and prognostic value of PD-L1 in oral squamous cell carcinoma.

Objective: To investigate the relationship between the expression of PD-L1 in OSCC and the clinicopathological features and prognosis of patients.

Methods: We retrospectively analyzed the clinicopathological data and prognosis of 381 OSCC patients. Immunohistochemical staining was performed on OSCC tumor specimens, and the expression level of PD-L1 was evaluated according to the combined positive score (CPS).

Ablation of three major phospho-sites in RyR2 preserves the global adrenergic response but creates an arrhythmogenic substrate.

Background: Ryanodine receptor 2 (RyR2) is one of the first substrates undergoing phosphorylation upon catecholaminergic stimulation. Yet, the role of RyR2 phosphorylation in the adrenergic response remains debated. To date, three residues in RyR2 are known to undergo phosphorylation upon adrenergic stimulation.

Comprehensive identification of pathogenic variants in retinoblastoma by long- and short-read sequencing.

Retinoblastoma (RB) is the most common intraocular malignancy in childhood. The causal variants in RB are mostly characterized by previously used short-read sequencing (SRS) analysis, which has technical limitations in identifying structural variants (SVs) and phasing information. Long-read sequencing (LRS) technology has advantages over SRS in detecting SVs, phased genetic variants, and methylation.

PhI(OAc)-Promoted 1,2-Transfer Reaction between 1,1-Disubstituted Allylic Alcohols and Thiophenols.

The PhI(OAc)-promoted 1,2-transfer reaction between allylic alcohols and thiophenols, conducted in an argon atmosphere, has proven to be effective in producing β-carbonyl sulfides from 1,1-disubstituted allylic alcohols in high yields. This method offers a fast and efficient way to synthesize β-carbonyl sulfides, which are valuable intermediates in organic synthesis. This discussion focuses on the effects of the oxidizer, temperature, and solvent on the reaction.

Role of O-linked N-acetylglucosamine protein modification in oxidative stress-induced autophagy: a novel target for bone remodeling.

O-linked N-acetylglucosamine protein modification (O-GlcNAcylation) is a dynamic post-translational modification (PTM) involving the covalent binding of serine and/or threonine residues, which regulates bone cell homeostasis. Reactive oxygen species (ROS) are increased due to oxidative stress in various pathological contexts related to bone remodeling, such as osteoporosis, arthritis, and bone fracture. Autophagy serves as a scavenger for ROS within bone marrow-derived mesenchymal stem cells, osteoclasts, and osteoblasts.

Genome-wide comparative analysis reveals selection signatures for reproduction traits in prolific Suffolk sheep.

The identification of genome-wide selection signatures can reveal the potential genetic mechanisms involved in the generation of new breeds through natural or artificial selection. In this study, we screened the genome-wide selection signatures of prolific Suffolk sheep, a new strain of multiparous mutton sheep, to identify candidate genes for reproduction traits and unravel the germplasm characteristics and population genetic evolution of this new strain of Suffolk sheep. Whole-genome resequencing was performed at an effective sequencing depth of 20× for genomic diversity and population structure analysis.

Effect of acupuncture on tic disorder: a randomized controlled clinical trial based on energy metabolomics and infrared thermography.

Background: Acupuncture is a method for treating tic disorder. However, there is a lack of sufficient clinical objective basis in regards of its treatment efficacy. Indeed, there are structural abnormalities present in energy metabolism and infrared thermography in children with tic disorder.

Bismuth-doped fiber amplifier based on a linear cavity double pass structure operating in the O + E band.

Finding suitable fiber amplifiers is one of the key strategies to increase the transmission capacity of fiber links. Recently, bismuth-doped fiber amplifiers (BDFAs) have attracted much attention due to their distinctive ultra-wideband luminescence properties. In this paper, we propose a linear cavity double pass structure for BDFA operating in the O and E bands.

Pharmacokinetic study and neuropharmacological effects of atractylenolide Ⅲ to improve cognitive impairment via PI3K/AKT/GSK3β pathway in intracerebroventricular-streptozotocin rats.

Ethnopharmacological Relevance: The traditional Chinese herbal remedy Atractylodes macrocephala Koidz is renowned for its purported gastrointestinal regulatory properties and immune-enhancing capabilities. Atractylenolide III (ATL III), a prominent bioactive compound in Atractylodes macrocephala Koidz, has demonstrated significant pharmacological activities. However, its impact on neuroinflammation, oxidative stress, and therapeutic potential concerning Alzheimer's disease (AD) remain inadequately investigated.