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Theoretical Studies on Intermolecular Interactions of 4-Amino-5-nitro-1,2,3-triazole Dimers

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Chinese Journal of Structural Chemistry 2006年第8期25卷 1004-1010页

作者： LU ya-lin gong Xue-Dong JU Xue-Hai MA Xiu-Fang XIAO He-Ming School of Chemical Engineering Nanjing Universityof Science and Technology Nanjing 210094 China

Seven optimized configurations and their electronic structures of 4-amino-5-nitro- 1,2,3-triazole dimers on their potential energy surface have been obtained by using density functional theory （DPT） method at the B3LYP/6-311＋＋G＊＊ level. The maximum intermolecular interaction energy is -35.42 kJ/mol via the basis set superposition error-correction （BSSE） and zero point energy-correction （ZPE）. Charge transfers between the two subsystems are small. The vibration analysis of optimized configurations was performed, and the thermodynamic property changes from monomer to dimer have been obtained with the temperature ranging from 200 to 800 K on the basis of statistical thermodynamics. It is found that the hydrogen bonds contribute to the dimers dominantly, and the extent of intermolecular interaction is mainly determined by the hydrogen bonds＇ strength rather than their number. The dimerization processes of Ⅳ, Ⅴand Ⅵ can occur spontaneously at 200 K.

关键词： 4-amino-5-nitro-1,2,3-triazole intermolecular interaction density functional theory thermodynamic properties

Study on element detection and its correction in iron ore concentrate based on a prompt gamma-neutron activation analysis system

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Nuclear Science and Techniques 2019年第4期30卷 44-52页

作者： Long Zhao Xu Xu Jing-Bin Lu ya-lin gong Xiang-lin Li Wei Zhang Qing-Min Shang Qing-Feng Song yan-Feng Li College of Physics Jilin University Dandong Dongfang Measurement & Control Technology Co. Ltd Hunan First Normal University

A prompt gamma-neutron activation analysis(PGNAA) system was developed to detect the iron content of iron ore concentrate. Because of the self-absorption effect of gamma-rays and neutrons, and the interference of chlorine in the neutron field, the linear relationship between the iron analytical coefficient and total iron content was poor, increasing the error in the quantitative analysis. To solve this problem, gamma-ray self-absorption compensation and a neutron field correction algorithm were proposed, and the experimental results have been corrected using this algorithm. The results show that the linear relationship between the iron analytical coefficient and total iron content was considerably improved after the correction. The linear correlation coefficients reached 0.99 or more.

关键词： Prompt gamma-neutron activation analysis Self-absorption Energy spectrum Compensation Correction Iron ore concentrate

Optimization of PGNAA device and algorithm for testing basicity index of sinter mixture

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Nuclear Science and Techniques 2021年第1期32卷 46-57页

作者： Long Zhao Xu Xu Jing-Bin Lu ya-lin gong Qing-Feng Song Qing-Min Shang Wei Zhang De-You Yin yan-Feng Li College of Physics Jilin UniversityChangchun 130012China Dandong Dongfang Measurement and Control Technology Co. LtdDandong 118002China

Sinter is the main raw material in the blast furnace iron-making process,and basicity(CaO/SiO2)is an important quality index of *** gamma neutron activation analysis is a multi-elemental online detection technology that has been successfully applied in cement,coal,*** with cement as a raw material,sinter exhibits poor moderation ability and a large neutron absorption cross ***,cement detection devices are not suitable for sinter mixture *** this study,a prompt gamma neutron activation analysis equipment used for testing cement was re-optimized to render it suitable for measuring a sinter *** Monte Carlo simulation,the comprehensive detection efficiency of the detection device improved by 71.52%.Because of the gamma-ray self-shielding effect of the sinter mixture,the detection errors of CaO and SiO2 are *** applying the gamma-ray self-shielding correction algorithm,the detection accuracies improved,and their linear correlation coefficients R2 exceeded ***,by applying an improved analyzer to a sintering plant,the first-grade product rate of the factory increased by 4.64%.

关键词： Prompt gamma neutron activation analysis Sinter Basicity Monte Carlo simulation

Hypoxia-preconditioned bone marrow-derived mesenchymal stem cells protect neurons from cardiac arrest-induced pyroptosis

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Neural Regeneration Research 2025年第4期20卷 1103-1123页

作者： Xiahong Tang Nan Zheng Qingming lin yan You Zheng gong yangping Zhuang Jiali Wu Yu Wang Hanlin Huang Jun Ke Feng Chen Shengli Clinical Medical College of Fujian Medical University Fujian Medical UniversityFuzhouFujian ProvinceChina Department of Emergency Fujian Provincial HospitalFuzhouFujian ProvinceChina Fujian Provincial Key Laboratory of Emergency Medicine FuzhouFujian ProvinceChina The Second Department of Intensive Care Unit Fujian Provincial Hospital South BranchFuzhouFujian ProvinceChina

Cardiac arrest can lead to severe neurological impairment as a result of inflammation,mitochondrial dysfunction,and post-cardiopulmonary resuscitation neurological *** preconditioning has been shown to improve migration and survival of bone marrow–derived mesenchymal stem cells and reduce pyroptosis after cardiac arrest,but the specific mechanisms by which hypoxia-preconditioned bone marrow–derived mesenchymal stem cells protect against brain injury after cardiac arrest are *** this end,we established an in vitro co-culture model of bone marrow–derived mesenchymal stem cells and oxygen–glucose deprived primary neurons and found that hypoxic preconditioning enhanced the protective effect of bone marrow stromal stem cells against neuronal pyroptosis,possibly through inhibition of the MAPK and nuclear factor κB ***,we transplanted hypoxia-preconditioned bone marrow–derived mesenchymal stem cells into the lateral ventricle after the return of spontaneous circulation in an 8-minute cardiac arrest rat model induced by *** results showed that hypoxia-preconditioned bone marrow–derived mesenchymal stem cells significantly reduced cardiac arrest–induced neuronal pyroptosis,oxidative stress,and mitochondrial damage,whereas knockdown of the liver isoform of phosphofructokinase in bone marrow–derived mesenchymal stem cells inhibited these *** conclude,hypoxia-preconditioned bone marrow–derived mesenchymal stem cells offer a promising therapeutic approach for neuronal injury following cardiac arrest,and their beneficial effects are potentially associated with increased expression of the liver isoform of phosphofructokinase following hypoxic preconditioning.

关键词： bone marrow–derived mesenchymal stem cells cardiac arrest cardiac resuscitation hypoxic preconditioning liver isoform of phosphofructokinase mitochondria neuroinflammation oxidative stress pyroptosis reactive oxygen species

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毛囊类器官研究:现状、问题与前景

中国组织工程研究 2025年第31期29卷 6733-6742页

作者：王钊龚琳朴永君大连医科大学附属第一医院皮肤科辽宁省大连市116000

背景:毛囊体外重建依赖于毛乳头细胞及角质形成细胞3D共培养时的自组装行为,该过程与毛囊胚胎发育极为相似,因此,毛囊类器官可作为毛囊再生相关基础研究良好的体外模型,目前,通过仿生系统培养的全人源毛囊类器官已能成功移植到动物体内... 详细信息

背景:毛囊体外重建依赖于毛乳头细胞及角质形成细胞3D共培养时的自组装行为,该过程与毛囊胚胎发育极为相似,因此,毛囊类器官可作为毛囊再生相关基础研究良好的体外模型,目前,通过仿生系统培养的全人源毛囊类器官已能成功移植到动物体内。毛囊类器官研究使毛囊再生成为可能,但构建方法亦无统一定论,仍面临诸多挑战。目的:综述目前毛囊类器官的研究进展,总结毛囊类器官培养方法及表征,阐述应用前景,为后续研究提供可靠依据,以期促进其在组织工程及脱发治疗的临床转化。方法:应用计算机在中国知网(CNKI)及PubMed数据库中,以“毛囊再生,毛发再生,类器官”为中文检索词,“hair growth,hair loss,hair regeneration,hair follicle,dermal papilla cell,organoid”为英文检索词进行检索,查阅国内外关于毛囊类器官的相关文献,共纳入文献67篇进行后续分析。结果与结论:①不同来源的毛乳头细胞与角质形成细胞可在体外构建毛囊类器官,以获得鼠源、人-鼠嵌合及人源毛囊类器官,并成功用于啮齿动物移植模型;②多种重编程方法如电刺激、添加重组蛋白、解离细胞基因过表达等可用于促进毛囊类器官毛胚形成及毛钉伸长,同时,多种3D打印技术的应用已实现大小可控毛囊类器官的批量生产,极大提高了生产效率;③在解离细胞共培养体系中加入黑素细胞时,或可破译新生毛囊的色素缺失难题,而加入人脐静脉血管内皮细胞时,细胞聚集体内的新生血管可改善营养供给,减少中心部位坏死;④随着工程化类毛囊技术逐渐趋于成熟,患者自体细胞构建的毛囊类器官或可用于严重脱发的个体化医疗。

关键词：脱发毛囊再生毛乳头细胞毛囊类器官上皮-间充质交互作用 3D培养类器官组织工程工程化类器官

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Potassium and calcium channels in different nerve cells act as therapeutic targets in neurological disorders

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Neural Regeneration Research 2025年第5期20卷 1258-1276页

作者： Qing Qiu Mengting yang Danfeng gong Haiying Liang Tingting Chen Department of Pharmacology School of PharmacyNantong UniversityNantongJiangsu ProvinceChina Jiangsu Province Key Laboratory of Inflammation and Molecular Drug Target NantongJiangsu ProvinceChina Department of Pharmacy Longyan First Affiliated Hospital of Fujian Medical UniversityLongyanFujian ProvinceChina

The central nervous system, information integration center of the body, is mainly composed of neurons and glial cells. The neuron is one of the most basic and important structural and functional units of the central nervous system, with sensory stimulation and excitation conduction functions. Astrocytes and microglia belong to the glial cell family, which is the main source of cytokines and represents the main defense system of the central nervous system. Nerve cells undergo neurotransmission or gliotransmission, which regulates neuronal activity via the ion channels, receptors, or transporters expressed on nerve cell membranes. Ion channels, composed of large transmembrane proteins, play crucial roles in maintaining nerve cell homeostasis. These channels are also important for control of the membrane potential and in the secretion of neurotransmitters. A variety of cellular functions and life activities, including functional regulation of the central nervous system, the generation and conduction of nerve excitation, the occurrence of receptor potential, heart pulsation, smooth muscle peristalsis, skeletal muscle contraction, and hormone secretion, are closely related to ion channels associated with passive transmembrane transport. Two types of ion channels in the central nervous system, potassium channels and calcium channels, are closely related to various neurological disorders, including Alzheimer's disease, Parkinson's disease, and epilepsy. Accordingly, various drugs that can affect these ion channels have been explored deeply to provide new directions for the treatment of these neurological disorders. In this review, we focus on the functions of potassium and calcium ion channels in different nerve cells and their involvement in neurological disorders such as Parkinson's disease, Alzheimer's disease, depression, epilepsy, autism, and rare disorders. We also describe several clinical drugs that target potassium or calcium channels in nerve cells and could be u

关键词： astrocytes calcium channels central nervous system extracellular ion concentration microglia neurological disorders neurons potassium channels

Comparative study on transport properties of N-, P-, and As-doped SiC nanowires: Calculated based on first principles

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Chinese Physics B 2020年第3期29卷 369-374页

作者： ya-lin Li Pei gong Xiao-Yong Fang Key Laboratory for Microstructural Material Physics of Hebei Province School of ScienceYanshan UniversityQinhuangdao 066004China

According to the one-dimensional quantum state distribution, carrier scattering, and fixed range hopping model, the structural stability and electron transport properties of N-, P-, and As-doped SiC nanowires(N-SiCNWs, P-SiCNWs, and As-SiCNWs) are simulated by using the first principles calculations. The results show that the lattice structure of NSiCNWs is the most stable in the lattice structures of the above three kinds of doped SiCNWs. At room temperature,for unpassivated SiCNWs, the doping effect of P and As are better than that of N. After passivation, the conductivities of all doped SiCNWs increase by approximately two orders of magnitude. The N-SiCNW has the lowest conductivity. In addition, the N-, P-, As-doped SiCNWs before and after passivation have the same conductivity–temperature characteristics,that is, above room temperature, the conductivity values of the doped SiCNWs all increase with temperature *** results contribute to the electronic application of nanodevices.

关键词： N-,P-,As-doped SiC nanowires transport properties first-principles theory

Correlation analyse between thyroid hormone levels and severity of schizophrenia symptoms

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World Journal of Psychiatry 2025年第1期15卷 63-71页

作者： Qi-Hui Jiang Wei-Dong gong Department of Endocrinology and Metabolism Hengyang Central HospitalHengyang 421000Hunan ProvinceChina Breast Tumor Surgical Outpatient Hengyang Central HospitalHengyang 421000Hunan ProvinceChina

BACKGROUND The imbalance of hormone levels in the body is closely related to the occurrence and progression of schizophrenia,especially thyroid *** To study the relationship between triiodothyronine(T3),thyroxine(T4),free T3(FT3),free T4(FT4),thyroid stimulating hormone(TSH)and *** In this study,100 schizophrenia patients were selected from our hospital between April 2022 and April *** clinical data were analyzed *** on the Positive and Negative Syndrome Scale(PANSS)score,patients were divided into mild(1-3 points,n=39),moderate(4 points,n=45),and severe groups(5-7 points,n=16).Additionally,55 healthy individuals served as a control *** blood samples were collected to measure T3,T4,FT3,FT4,TSH,and cortisol concentrations,analyzing their relationship with PANSS *** The serum levels of T3,FT3,FT4,TSH and cortisol in the schizophrenia group were lower than those in the control group(P<0.05).With the increase of the severity of the disease,the concentrations of T3 and T4 decreased,while the con-centrations of TSH and cortisol increased(P<0.05).The concentrations of TSH and cortisol were positively correlated with the PANSS score,while T3 and T4 were negatively correlated with the PANSS score(P<0.05).The receiver ope-rating characteristic curve results showed that T3,T4,TSH,and cortisol had good efficacy in the diagnosis of *** results showed that decreased T3 level,decreased T4 level,decreased TSH level and increased cortisol level may be independent risk factors for *** Thyroid hormone levels are associated with the severity of schizophrenia symptoms,which can provide new solutions for the diagnosis and treatment of schizophrenia.

关键词： Thyroid hormone Schizophrenia Symptom severity Positive and Negative Syndrome Scale score Cortisol

First Principle Study on Optical Properties of Tri-Group Doped(6,6) SiC Nanotubes

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Chinese Physics Letters 2018年第11期35卷 80-82页

作者： Pei gong ya-lin LI ya-Hui JIA Xiao-Yong FANG Key Laboratory for Microstructural Material Physics of Hebei Province School of ScienceYanshan University

The optical properties of tri-group（B, Al, Ga, In） doped（6,6） SiC nanotubes（SiCNTs） are studied from first principles. The results show that the main absorption and dispersion of SiCNTs caused by the intrinsic transition appear in the ultraviolet-visible region（below 500 nm）, and the tri-group doping increases the minimum dielectric constant value resulting in enhanced transmittance. In addition, the tri-group doping can introduce a weak absorption and dispersion region in the near-mid-infrared region, and the response peak blue shifts as the diameter of the doping atom increases. Comparative studies of reflectance, absorptivity, and transmittance show that the key factors affecting the transmittance of SiCNTs are reflectance（or refractive index） rather than absorption coefficient.

关键词： Ga Al Ts First Principle Study on Optical Properties of Tri-Group Doped SiC Nanotubes