Detailed Microscopic Reaction Mechanism during the Combustion Process of HAN-Based Propellant.

Hydroxylamine nitrate (HAN)-based propellants, renowned for their high energy efficiency and nontoxic properties, are considered candidates for next-generation green propellants. The molecular dynamics (AIMD) method was used to theoretically study the thermal decomposition reaction process of the HAN aqueous solution and the system mixed by HAN and fuel methanol/ethylammonium nitrate. The principal reaction pathways of HAN-based propellants are delineated by scrutinizing AIMD trajectory results.

Investigation on the combustion mechanism for NF/H in DF/HF chemical lasers: a new perspective based on deep potential molecular dynamics simulations.

Combustion-driven deuterium fluoride/hydrogen fluoride (DF/HF) lasers are a crucial type of chemical lasers. Their chemical efficiency mainly depends on the production efficiency of atomic fluorine in the combustion chamber, where NF serves as the fluorine resource, and H acts as the reducing agent. However, due to the complex combustion process, high reaction temperatures, and potent corrosiveness of the products, the combustion mechanism of NF/H in the combustion chamber is still not fully revealed, including the chemical details of F atom generation.

Genome-Wide Identification, Characterization, Evolutionary Analysis, and Expression Pattern of the GPAT Gene Family in Barley and Functional Analysis of under Abiotic Stress.

Glycerol-3-phosphoacyltransferase (GPAT) is an important rate-limiting enzyme in the biosynthesis of triacylglycerol (TAG), which is of great significance for plant growth, development, and response to abiotic stress. Although the characteristics of GPAT have been studied in many model plants, little is known about its expression profile and function in barley, especially under abiotic stress. In this study, 22 genes were identified in the barley genome and divided into three groups (I, II, III), with the latter Group III subdivided further into three subgroups based on the phylogenetic analysis.

The effects of acupuncture combined with western medicine in the treatment of neck, shoulder, lumbar and leg pain.

Objective: To investigate the effect of Traditional Chinese Medicine (TCM) acupuncture combined with western medicine in the treatment of neck, shoulder, lumbar and leg pain and its influence on the degree of pain, motor functions and inflammatory factor levels.

Methods: In this retrospective study, 86 patients with neck, shoulder, lumbar and leg pain treated in Department of Orthopedics and Traumatology, Hangzhou Fuyang Hospital of TCM from June 2019 to June 2022 were selected as the study subjects. According to different treatment methods, these patients were divided into an observation group (n=43) and a control group (n=43).

Calcium Phosphate-Based Nanomaterials: Preparation, Multifunction, and Application for Bone Tissue Engineering.

Calcium phosphate is the main inorganic component of bone. Calcium phosphate-based biomaterials have demonstrated great potential in bone tissue engineering due to their superior biocompatibility, pH-responsive degradability, excellent osteoinductivity, and similar components to bone. Calcium phosphate nanomaterials have gained more and more attention for their enhanced bioactivity and better integration with host tissues.

5-HT and S100β values in evaluating severity of cognitive impairment after traumatic brain injury.

Introduction: The aim of the study was to investigate the relationship between serum serotonin (5-HT) and central nervous system specific protein S100b application value in evaluating the severity of cognitive impairment after traumatic brain injury (TBI).

Material And Methods: 102 patients with TBI treated in Jilin Neuropsychiatric Hospital from June 2018 to October 2020 were selected. According to Montreal Cognitive Assessment (MoCA) scale, patients were tested for cognitive function from multiple levels, such as attention, executive function, memory, and language.

N-Protonation as a Switch of the Twisted Excited States with ππ* or nπ* Character and Correlation with the π-Electrons Characteristic of Rotatable Bonds.

N-protonation for numerous fluorophores is widely known as an efficient switch for the fluorescence turn-on/off in acidic conditions, which has been applied in various scenarios that involve pH monitoring. Yet the universal mechanism for fluorescence regulation through N-protonation is still elusive. Herein, the excited state deactivation processes are systematically investigated for a series of nitrogen-containing fluorescent probes through theoretical approaches.

Excess-electron capture and energy transfer to bulk water for aqueous DNA nucleotide.

We performed QM/MM simulations to investigate excess-electron attachment to four aqueous DNA nucleotide anions (dRT). The negative QM/MM vertical electron affinities (-0.86 to -0.

Unraveling the Key Role of the Benzyl Group in the Synthesis of CL-20 Precursor HBIW.

As one of the most important energetic material molecules, hexanitrohexaazaisowurtzitane (CL-20) can only be synthesized using an amine with a benzyl group. Moreover, the reaction mechanism remains unexplored and the special role of the benzyl group has not been revealed. To address these issues, we perform an extensive theoretical study to investigate the synthesis mechanism of CL-20 precursor HBIW by employing density functional theory.

Mechanistic Investigation on the Initial Thermal Decomposition of Energetic Materials FOX-7 and RDX in the Crystal and Gas Phase: An MM/DFT-Based ONIOM Calculation.

Interpreting the initial decomposition mechanism is important for evaluating the thermal stability of explosives. In this study, we theoretically investigated the initial thermal decomposition reactions for two typical energetic materials, FOX-7 and RDX, in both the gas phase and crystal phase. Single molecular decomposition pathways in the gas phase are calculated using the density functional theory (DFT) method, and the crystal phase reactions are simulated through the MM/DFT-based ONIOM method.

Cationic Effects on the Structural Dynamics of the Metal Ion-Crown Ether Complexes Investigated by Ultrafast Infrared Spectroscopy.

It is usually believed that the binding affinity and selectivity of an alkali metal ion with crown ether are defined by the size matching model. However, the underlying mechanism of the specific host-guest interactions and the structural dynamics of the metal ions confined in the cavity of the crown ethers in the solutions are still not clear. In this report, a series of alkali thiocyanate salts (XSCN; X = Li, Na, K, and Cs) complexed with 18-crown-6 (a typical crown ether) in the chloroform solutions were studied by the polarization-selective infrared pump-probe spectroscopy and the ultrafast two-dimensional infrared (2D IR) spectroscopy.

A Molecular-Splicing Strategy for Constructing a Near-Infrared Fluorescent Probe for UDP-Glucuronosyltransferase 1A1.

UDP-glucuronosyltransferase 1A1 (UGT1A1) is a vital metabolic enzyme responsible for the clearance of endogenous substances and drugs. Hitherto, the development of fluorescent probes for UGTs was severely restricted due to the poor isoform selectivity and on-off or blue-shifted fluorescence response. Herein, we established a novel "molecular-splicing" strategy to construct a highly selective near-infrared (NIR) fluorescent probe, HHC, for UGT1A1, which exhibited a NIR signal at 720 nm after UGT1A1 metabolism.

Balancing selection and wild gene pool contribute to resistance in global rice germplasm against planthopper.

Interactions and co-evolution between plants and herbivorous insects are critically important in agriculture. Brown planthopper (BPH) is the most severe insect of rice, and the biotypes adapt to feed on different rice genotypes. Here, we present genomics analyses on 1,520 global rice germplasms for resistance to three BPH biotypes.

The complete chloroplast genome of the invasive and Cd-hyperaccumulator herb L. (Asteraceae).

is an annual invasive and Cd-hyperaccumulator herb. The complete chloroplast genome sequence of the is 150,542 bp in length, which is composed of a large single-copy region of 83,542 bp, a small single-copy region of 17,624 bp and a pair of inverted repeat regions of 24,688 bp. It encodes a set of 114 genes, consisting of 80 protein coding, 30 tRNA and 4 rRNA genes.

Specific Host-Guest Interactions in the Crown Ether Complexes with K and NH Revealed from the Vibrational Relaxation Dynamics of the Counteranion.

The specific host-guest interactions in the corresponding complexes of K and NH with typical crown ethers were investigated by using FTIR and ultrafast IR spectroscopies. The counteranions, i.e.

Detection of atherosclerosis-related hypochlorous acid produced in foam cells with a localized endoplasmic reticulum probe.

We have synthesized a turn-on fluorescent probe, termed NB4OH, to detect cellular hypochlorite. NB4OH is mainly localized in the endoplasmic reticulum and detects ClO- in foam cells. The fluorescence change of the probe was explained by theoretical calculation as a PET process.

New perspective on the fluorescence and sensing mechanism of TNP chemosensor 2-(4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl)-4-chlorolphenol.

For TNP chemosensor 2-(4,5-Bis(4-Chlorophenyl)-1H-Imidazol-2-yl)-4-Chlorolphenol (HPICI), previous thought with no theoretical basis was that excited-state intramolecular proton transfer (ESIPT) process and the ground-state HPICI-TNP complex are mainly responsible for its fluorescence emission and the detection of TNP. However, this interpretation has been proved to be wrong by the present theoretical DFT/TDDFT explorations. Actually, the strong fluorescence of HPICI is mainly induced by the local excitation of the enol form HPICI(E) without ESIPT, and the fluorescence quenching by TNP is due to the photo-induced electron transfer (PET) process together with the cooperative effect of hydrogen-bonding interaction and π-π stacking interaction coexisting in the HPICI-TNP complex.

Effect of dendritic cell-based immunotherapy on hepatocellular carcinoma: A systematic review and meta-analysis.

Background Aims: Dendritic cell (DC)-based immunotherapy has recently been reported frequently in the treatment of hepatocellular carcinoma (HCC); however, its efficacy remains controversial. In this study, we aimed to evaluate the clinical efficacy of DC-based immunotherapy on HCC by conducting a systematic review and meta-analysis.

Methods: PubMed, Cochrane Library, Embase and Web of Science were searched to identify clinical trials on DC-based immunotherapy for HCC published up to January 31, 2018.

Bph6 encodes an exocyst-localized protein and confers broad resistance to planthoppers in rice.

The brown planthopper (BPH) and white-backed planthopper (WBPH) are the most destructive insect pests of rice, and they pose serious threats to rice production throughout Asia. Thus, there are urgent needs to identify resistance-conferring genes and to breed planthopper-resistant rice varieties. Here we report the map-based cloning and functional analysis of Bph6, a gene that confers resistance to planthoppers in rice.

Reconsideration of the Detection and Fluorescence Mechanism of a Pyrene-Based Chemosensor for TNT.

The rapid detection of chemical explosives is crucial for national security and public safety, and the investigation of sensing mechanisms is important for designing highly efficient chemosensors. This study theoretically investigates the detection and fluorescence mechanism of a newly synthesized pyrene-based chemosensor for the detection of trinitrotoluene (TNT) through density-functional-theory (DFT) and time-dependent density-functional-theory (TDDFT) methods and suggests a different interaction product of the probe and TNT from previously reported ones [ Mosca et al. J.

Functional Study of Cytochrome P450 Enzymes from the Brown Planthopper ( Stål) to Analyze Its Adaptation to BPH-Resistant Rice.

Plant-insect interactions constitute a complex of system, whereby plants synthesize toxic compounds as the main defense strategy to combat herbivore assault, and insects deploy detoxification systems to cope with toxic plant compounds. Cytochrom P450s are among the main detoxification enzymes employed by insects to combat the chemical defenses of host plants. In this study, we used (BPH) to constitute an ideal system for studying plant-insect interactions.

A Mucin-Like Protein of Planthopper Is Required for Feeding and Induces Immunity Response in Plants.

The brown planthopper, , is a pest that threatens rice () production worldwide. While feeding on rice plants, planthoppers secrete saliva, which plays crucial roles in nutrient ingestion and modulating plant defense responses, although the specific functions of salivary proteins remain largely unknown. We identified an -secreted mucin-like protein (NlMLP) by transcriptome and proteome analyses and characterized its function, both in brown planthopper and in plants.

Overexpression of Changes Leaf Morphology and Defense to Insect in Rice.

It has been reported that the receptor-like cytoplasmic kinases (RLCKs) regulate many biological processes in plants, but only a few members have been functionally characterized. Here, we isolated a rice gene encoding homology protein kinase, , which belongs to the RLCK VI subfamily. transcript accumulated in many tissues at low to moderate levels and at high levels in leaves.

The Coiled-Coil and Nucleotide Binding Domains of BROWN PLANTHOPPER RESISTANCE14 Function in Signaling and Resistance against Planthopper in Rice.

(), the first planthopper resistance gene isolated via map-based cloning in rice (), encodes a coiled-coil, nucleotide binding site, leucine-rich repeat (CC-NB-LRR) protein. Several planthopper and aphid resistance genes encoding proteins with similar structures have recently been identified. Here, we analyzed the functions of the domains of BPH14 to identify molecular mechanisms underpinning BPH14-mediated planthopper resistance.

Intercondylar Notch Stenosis of Knee Osteoarthritis and Relationship between Stenosis and Osteoarthritis Complicated with Anterior Cruciate Ligament Injury: A Study in MRI.

The aim of this study was to research whether the patients with knee osteoarthritis (OA) exist intercondylar notch stenosis and the relationship between stenosis and OA complicated with anterior cruciate ligament (ACL) injury from magnetic resonance imaging (MRI).A total of 79 cases of moderate-severe OA patients and 71 cases of healthy people were collected; among these OA patients, 38 were OA complicated with ACL injury and 41 were simple OA. The intercondylar notch was divided into A, U, and W types according to the notch shape in the axial sequence of MRI.