H-and J-aggregation of conjugated small molecules in organic solar cells

As H-and J-aggregation receive more and more attention in the research of organic solar cells(OSCs),especially in small molecular systems,deep understanding of aggregation behavior is needed to guide the design of conjugated small molecular structure and the fabrication process of OSC device.For this end,this review is written.Here,the review firstly introduced the basic information about H-and J-aggregation of conjugated small molecules in OSCs.Then,the characteristics of H-and J-aggregation and the methods to identify them were summarized.Next,it reviewed the research progress of H-and J-aggregation of conjugated small molecules in OSCs,including the factors influencing H-and J-aggregation in thin film and the effects of H-and J-aggregation on OPV performance.

Optimal and robust control of population transfer in asymmetric quantum-dot molecules

We present an optimal and robust quantum control method for efficient population transfer in asymmetric double quantum-dot molecules.We derive a long-duration control scheme that allows for highly efficient population transfer by accurately controlling the amplitude of a narrow-bandwidth pulse.To overcome fluctuations in control field parameters,we employ a frequency-domain quantum optimal control theory method to optimize the spectral phase of a single pulse with broad bandwidth while preserving the spectral amplitude.It is shown that this spectral-phase-only optimization approach can successfully identify robust and optimal control fields,leading to efficient population transfer to the target state while concurrently suppressing population transfer to undesired states.The method demonstrates resilience to fluctuations in control field parameters,making it a promising approach for reliable and efficient population transfer in practical applications.

Graphene effectively activating "dead" water molecules between manganese dioxide layers in potassium-ion battery

Aqueous potassium-ion batteries(APIBs),recognized as safe and reliable new energy devices,are considered as one of the alternatives to traditional batteries.Layered MnO_(2),serving as the main cathode,exhibits a lower specific capacity in aqueous electrolytes compared to organic systems and operates through a different reaction mechanism.The application of highly conductive graphene may effectively enhance the capacity of APIBs but could complicate the potassium storage environment.In this study,a MnO_(2) cathode pre-intercalated with K~+ions and grown on graphene(KMO@rGO) was developed using the microwave hydrothermal method for APIBs.KMO@rGO achieved a specific capacity of 90 mA h g^(-1) at a current density of 0.1 A g^(-1),maintaining a capacity retention rate of>90% after 5000 cycles at 5 A g^(-1).In-situ and exsitu characterization techniques revealed the energy-storage mechanism of KMO@rGO:layered MnO_(2)traps a large amount of "dead" water molecules during K~+ions removal.However,the introduction of graphene enables these water molecules to escape during K~+ ions insertion at the cathode.The galvanostatic intermittent titration technique and density functional theory confirmed that KMO@rGO has a higher K~+ions migration rate than MnO_(2).Therefore,the capacity of this cathode depends on the interaction between dead water and K~+ions during the energy-storage reaction.The optimal structural alignment between layered MnO_(2) and graphene allows electrons to easily flow into the external circuit.Rapid charge compensation forces numerous low-solvent K~+ions to displace interlayer dead water,enhancing the capacity.This unique reaction mechanism is unprecedented in other aqueous battery studies.

Critical Solvation Structures Arrested Active Molecules for Reversible Zn Electrochemistry

Aqueous Zn-ion batteries(AZIBs)have attracted increasing attention in next-generation energy storage systems due to their high safety and economic.Unfortunately,the side reactions,dendrites and hydrogen evolution effects at the zinc anode interface in aqueous electrolytes seriously hinder the application of aqueous zinc-ion batteries.Here,we report a critical solvation strategy to achieve reversible zinc electrochemistry by introducing a small polar molecule acetonitrile to form a“catcher”to arrest active molecules(bound water molecules).The stable solvation structure of[Zn(H_(2)O)_(6)]^(2+)is capable of maintaining and completely inhibiting free water molecules.When[Zn(H_(2)O)_(6)]^(2+)is partially desolvated in the Helmholtz outer layer,the separated active molecules will be arrested by the“catcher”formed by the strong hydrogen bond N-H bond,ensuring the stable desolvation of Zn^(2+).The Zn||Zn symmetric battery can stably cycle for 2250 h at 1 mAh cm^(-2),Zn||V_(6)O_(13) full battery achieved a capacity retention rate of 99.2%after 10,000 cycles at 10 A g^(-1).This paper proposes a novel critical solvation strategy that paves the route for the construction of high-performance AZIBs.

Development of small molecule drugs targeting immune checkpoints

Immune checkpoint inhibitors(ICIs)are used to relieve and refuel anti-tumor immunity by blocking the interaction,transcription,and translation of co-inhibitory immune checkpoints or degrading co-inhibitory immune checkpoints.Thousands of small molecule drugs or biological materials,especially antibody-based ICIs,are actively being studied and antibodies are currently widely used.Limitations,such as anti-tumor efficacy,poor membrane permeability,and unneglected tolerance issues of antibody-based ICIs,remain evident but are thought to be overcome by small molecule drugs.Recent structural studies have broadened the scope of candidate immune checkpoint molecules,as well as innovative chemical inhibitors.By way of comparison,small molecule drug-based ICIs represent superior oral bioavailability and favorable pharmacokinetic features.Several ongoing clinical trials are exploring the synergetic effect of ICIs and other therapeutic strategies based on multiple ICI functions,including immune regulation,anti-angiogenesis,and cell cycle regulation.In this review we summarized the current progression of small molecule ICIs and the mechanism underlying immune checkpoint proteins,which will lay the foundation for further exploration.

Large-scale interplant exchange of macromolecules between soybean and dodder under nutrient stresses

Parasitic plants and their hosts communicate through haustorial connections.Nutrient deficiency is a common stress for plants,yet little is known about whether and how host plants and parasites communicate during adaptation to such nutrient stresses.In this study,we used transcriptomics and proteomics to analyze how soybean(Glycine max)and its parasitizing dodder(Cuscuta australis)respond to nitrate and phosphate deficiency(-N and-P).After-N and-P treatment,the soybean and dodder plants exhibited substantial changes of transcriptome and proteome,although soybean plants showed very few transcriptional responses to-P and dodder did not show any transcriptional changes to either-N or-P.Importantly,large-scale interplant transport of mRNAs and proteins was detected.Although the mobile mRNAs only comprised at most 0.2%of the transcriptomes,the foreign mobile proteins could reach 6.8%of the total proteins,suggesting that proteins may be the major forms of interplant communications.Furthermore,the interplant mobility of macromolecules was specifically affected by the nutrient regimes and the transport of these macromolecules was very likely independently regulated.This study provides new insight into the communication between host plants and parasites under stress conditions.

Molecule aging induced by electron attacking

Here we propose a new concept of"molecule aging":with some special treatment,a molecule could be"aged"by losing some unknown tiny particles or pieces from atoms in the molecule,Such"aging"or loss of unknown tiny particles does not change apparently its molecular structure or chemical composition,but some physicochemical properties could be changed irreversibly.We further confirm such"molecule aging"via a long-term electron attacking to age water(H_(2)O)molecules.The IR spectra show no structural difference between the fresh water and the aged one,while the NMR spectra show that the electron attacking can decrease the size of water clusters.Such facts indicate that the electron attacking indeed can"affect"the structure of water molecule slightly but without damaging to its basic molecule frame.Further exploration reveals that the hydrogen evolution reaction(HER)activity of the aged water molecule is lower than the fresh water on the same Pt/C electrocatalyst.The density functional theory calculations indicate that the shortened O-H bond in H_(2)O indeed can present lower HER activity,so the observed size decrease of water clusters from NMR probably could be attributed to the shortening of O-H bond in water molecules.Such results indicate significantly that the molecule aging can produce materials with new functions for new possible applications.

Variation of microbiological and small molecule metabolite profiles of Nuodeng ham during ripening by high-throughput sequencing and GC-TOF-MS

The internal microbial diversity and small molecular metabolites of Nuodeng ham in different processing years(the first,second and third year sample)were analyzed by high-throughput sequencing technology and gas chromatography-time of flight mass spectrography(GC-TOF-MS)to study the effects of microorganisms and small molecular metabolites on the quality of ham in different processing years.The results showed that the dominant bacteria phyla of Nuodeng ham in different processing years were Proteobacteria and Firmicutes,the dominant fungi phyla were Ascomycota and Basidiomycota,while Staphylococcus and Aspergillus were the dominant bacteria and fungi of Nuodeng ham,respectively.Totally,252 kinds of small molecular metabolites were identified from Nuodeng ham in different processing years,and 12 different metabolites were screened through multivariate statistical analysis.Further metabolic pathway analysis showed that 23 metabolic pathways were related to ham fermentation,of which 8 metabolic pathways had significant effects on ham fermentation(Impact>0.01,P<0.05).The content of L-proline,phenyllactic acid,L-lysine,carnosine,taurine,D-proline,betaine and creatine were significantly positively correlated with the relative abundance of Staphylococcus and Serratia,but negatively correlated with the relative abundance of Halomonas,Aspergillus and Yamadazyma.

Emerging molecules,tools,technology,and future of surgical knife in gastroenterology

The 21^(st) century has started with several innovations in the medical sciences,with wide applications in health care management.This development has taken in the field of medicines(newer drugs/molecules),various tools and technology which has completely changed the patient management including abdominal surgery.Surgery for abdominal diseases has moved from maximally invasive to minimally invasive(laparoscopic and robotic)surgery.Some of the newer medicines have its impact on need for surgical intervention.This article focuses on the development of these emerging molecules,tools,and technology and their impact on present surgical form and its future effects on the surgical intervention in gastroenterological diseases.

HDAC3抑制剂RGFP966通过下调TGF-β1/SMAD3/STAT-1信号通路抑制AIM2炎症小体活化和EMT缓解子宫内膜纤维化

目的探讨HDAC3抑制剂RGFP966缓解子宫内膜纤维化的分子机制。方法将18只6~8周雌性SD大鼠随机分为3组,Control组、IUA模型组(即宫内粘连大鼠模型组)、RGFP966治疗组(IUA模型组给予HDAC3抑制剂RGFP966治疗),每组6只。建立IUA大鼠模型。ELISA测定大鼠血清炎症因子TNF-α、IL-1β和IL-6水平。qPCR法测定大鼠子宫内膜组织上皮间质转化标志物E-cadherin、N-cadherin、α-SMA、Vimentin mRNA相对表达水平。蛋白质印迹法测定大鼠子宫内膜组织TGF-β1、SMAD3、p-STAT-1、STAT-1、AIM2、IL-18、cleaved-IL-1β、IL-1β的表达水平。结果与Control组相比,IUA模型组大鼠子宫角壁变薄,血清炎症因子TNF-α、IL-1β、IL-6水平升高(P<0.05);E-cadherin mRNA相对表达水平降低,N-cadherin、α-SMA、Vimentin mRNA相对表达水平升高(P<0.05);TGF-β1、SMAD3、p-STAT-1蛋白质表达水平增强(P<0.05);AIM2、IL-18、cleaved-IL-1β的表达水平增强(P<0.05)。与IUA模型组相比,RGFP966治疗组部分逆转(P<0.05)了上述指标。STAT-1和IL-1β的表达水平在上述3个分组中无明显差异(P>0.05)。结论HDAC3的抑制剂RGFP966可通过下调TGF-β1/SMAD3/STAT-1信号通路抑制AIM2炎症小体和EMT,缓解子宫内膜纤维化。

Precision medicine in inflammatory bowel disease:Individualizing the use of biologics and small molecule therapies

The advent of biologics and small molecules in inflammatory bowel disease(IBD)has marked a significant turning point in the prognosis of IBD,decreasing the rates of corticosteroid dependence,hospitalizations and improving overall quality of life.The introduction of biosimilars has also increased affordability and enhanced access to these otherwise costly targeted therapies.Biologics do not yet represent a complete panacea:A subset of patients do not respond to first-line anti-tumor necrosis factor(TNF)-alpha agents or may subsequently demonstrate a secondary loss of response.Patients who fail to respond to anti-TNF agents typically have a poorer response rate to second-line biologics.It is uncertain which patient would benefit from a different sequencing of biologics or even a combination of biologic agents.The introduction of newer classes of biologics and small molecules may provide alternative therapeutic targets for patients with refractory disease.This review examines the therapeutic ceiling in current treatment strategies of IBD and the potential paradigm shifts in the future.

Therapies for Tau-associated neurodegenerative disorders:targeting molecules,synapses,and cells

Advances in experimental and computational technologies continue to grow rapidly to provide novel avenues for the treatment of neurodegenerative disorders. Despite this, there remain only a handful of drugs that have shown success in late-stage clinical trials for Tau-associated neurodegenerative disorders. The most commonly prescribed treatments are symptomatic treatments such as cholinesterase inhibitors and N-methyl-D-aspartate receptor blockers that were approved for use in Alzheimer's disease. As diagnostic screening can detect disorders at earlier time points, the field needs pre-symptomatic treatments that can prevent, or significantly delay the progression of these disorders(Koychev et al., 2019). These approaches may be different from late-stage treatments that may help to ameliorate symptoms and slow progression once symptoms have become more advanced should early diagnostic screening fail. This mini-review will highlight five key avenues of academic and industrial research for identifying therapeutic strategies to treat Tau-associated neurodegenerative disorders. These avenues include investigating(1) the broad class of chemicals termed “small molecules”;(2) adaptive immunity through both passive and active antibody treatments;(3) innate immunity with an emphasis on microglial modulation;(4) synaptic compartments with the view that Tau-associated neurodegenerative disorders are synaptopathies. Although this mini-review will focus on Alzheimer's disease due to its prevalence, it will also argue the need to target other tauopathies, as through understanding Alzheimer's disease as a Tau-associated neurodegenerative disorder, we may be able to generalize treatment options. For this reason, added detail linking back specifically to Tau protein as a direct therapeutic target will be added to each topic.

雷神基于AIM 9X的DIRCM系统研究

以便携式防空系统(MANPADS)为典型代表的红外精确制导武器给军用和民用飞机带来巨大的威胁。目前最行之有效应对热寻的制导武器的方法便是以红外波段激光作为光源的定向红外干扰系统。本文主要介绍了美国雷神公司如何基于现有的AIM-9X导引头技术开发新一代定向红外对抗系统,该系统具备高效、可靠、紧凑、重量轻且价格低廉等诸多优点,并且通过功能扩展可以轻松应对从紫外到中红外等多种波段导弹威胁。

MOLECULES AND NEW INTERACTIONAL STRUCTURES FOR A(2+1)-DIMENSIONAL GENERALIZED KONOPELCHENKO-DUBROVSKY-KAUP-KUPERSHMIDT EQUATION

Soliton molecules(SMs)of the(2+1)-dimensional generalized KonopelchenkoDubrovsky-Kaup-Kupershmidt(gKDKK)equation are found by utilizing a velocity resonance ansatz to N-soliton solutions,which can transform to asymmetric solitons upon assigning appropriate values to some parameters.Furthermore,a double-peaked lump solution can be constructed with breather degeneration approach.By applying a mixed technique of a resonance ansatz and conjugate complexes of partial parameters to multisoliton solutions,various kinds of interactional structures are constructed;There include the soliton molecule(SM),the breather molecule(BM)and the soliton-breather molecule(SBM).Graphical investigation and theoretical analysis show that the interactions composed of SM,BM and SBM are inelastic.

Neural progenitor cells derived from fibroblasts induced by small molecule compounds under hypoxia for treatment of Parkinson’s disease in rats

Neural progenitor cells(NPCs) capable of self-renewal and differentiation into neural cell lineages offer broad prospects for cell therapy for neurodegenerative diseases. However, cell therapy based on NPC transplantation is limited by the inability to acquire sufficient quantities of NPCs. Previous studies have found that a chemical cocktail of valproic acid, CHIR99021, and Repsox(VCR) promotes mouse fibroblasts to differentiate into NPCs under hypoxic conditions. Therefore, we used VCR(0.5 mM valproic acid, 3 μM CHIR99021, and 1 μM Repsox) to induce the reprogramming of rat embryonic fibroblasts into NPCs under a hypoxic condition(5%). These NPCs exhibited typical neurosphere-like structures that can express NPC markers, such as Nestin, SRY-box transcription factor 2, and paired box 6(Pax6), and could also differentiate into multiple types of functional neurons and astrocytes in vitro. They had similar gene expression profiles to those of rat brain-derived neural stem cells. Subsequently, the chemically-induced NPCs(ciNPCs) were stereotactically transplanted into the substantia nigra of 6-hydroxydopamine-lesioned parkinsonian rats. We found that the ciNPCs exhibited long-term survival, migrated long distances, and differentiated into multiple types of functional neurons and glial cells in vivo. Moreover, the parkinsonian behavioral defects of the parkinsonian model rats grafted with ciNPCs showed remarkable functional recovery. These findings suggest that rat fibroblasts can be directly transformed into NPCs using a chemical cocktail of VCR without introducing exogenous factors, which may be an attractive donor material for transplantation therapy for Parkinson’s disease.

First-principles study on the co-adsorption of water and oxygen molecules on chalcopyrite(112)-M surface

Chalcopyrite is a common copper-bearing mineral with antiferromagnetic properties.However,this property has rarely been considered in previous studies for detailed adsorption behaviors of molecules on chalcopyrite.Based on density functional theory(DFT),new adsorption pathways by H_(2)O and O_(2)on the chalcopyrite metal terminated(112)surface((112)-M)is found in this work.First,through simulating the adsorption of an isolated water molecule and monolayer water molecules,it is confirmed that H_(2)O molecules tend to adsorb on the surface Fe atoms more than on the surface Cu atoms.Then,we studied various adsorption behaviors of the O_(2)molecule.It is found that the adsorption on the hollow FeAFe site is the most stable case;however,O_(2)is undissociated.Two adsorption cases will happen when H_(2)OAO_(2)adsorb simultaneously on the surface.For the S site,the H_(2)O molecule thoroughly dissociated and formed SAO species,and the other case is H_(2)O undissociated adsorbing at the Cu site.For the former case,it is interesting that H_(2)O is dissociated before O_(2).

CD147通过AIM2炎症小体介导宫颈癌细胞焦亡和增殖

目的 探讨跨膜蛋白CD147表达量变化对AIM2炎症小体介导的宫颈癌细胞焦亡及增殖的影响。方法 采用Western blot实验检测CD147在宫颈癌细胞SiHa(HPV+)、C33a(HPV-)和正常宫颈上皮细胞H8(HPV+)、HCer Epic(HPV-)中的表达水平;通过慢病毒转染SiHa细胞下调CD147的表达,根据不同处理分为SiHa组、阴性对照组(shCD147-NON)、敲低组1(shCD147-1)和敲低组2(shCD147-2),通过Western blot、RT-qPCR和观察细胞绿色荧光表达验证转染效果;通过Western blot和RT-qPCR检测CD147和AIM2炎症小体相关因子AIM2、Caspase-1、IL-18、GSDMD蛋白和mRNA的表达;检测细胞培养上清中乳酸脱氢酶(LDH)释放度,荧光倒置显微镜下观察细胞的形态;CCK-8实验检测细胞的增殖能力;细胞克隆实验检测细胞集落形成能力。结果 Western blot结果显示,与HCerEpic细胞比较,SiHa细胞中CD147蛋白表达最高(P <0.05);CD147低表达慢病毒有效下调了SiHa细胞CD147表达水平(P <0.05);Western blot及RT-qPCR实验结果表明,与SiHa组相比,shCD147-1组和shCD147-2组AIM2、Caspase-1、IL-18、GSDMD蛋白和mRNA表达明显升高(P <0.05);乳酸脱氢酶(LDH)释放实验显示,与SiHa组相比,shCD147组LDH释放度明显升高(P <0.05);荧光倒置显微镜下显示,shCD147组出现肿胀和空泡化,表现出典型的细胞焦亡现象;与SiHa组相比,shCD147-1组和shCD147-2组细胞增殖能力和集落形成能力明显降低(P <0.05)。结论 CD147低表达有效上调宫颈癌SiHa细胞AIM2炎症相关因子的表达,诱发细胞焦亡,抑制细胞的增殖和克隆。

Catalytic Role of H I in the Interstellar Synthesis of Complex Organic Molecule

Using quantum chemical calculations,we model the pathways for synthesizing two purine nucleobases,adenine and guanine,in the gas-phase interstellar environment,surrounded by neutral atomic hydrogen(H I).H I is found active in facilitating a series of fundamental proton transfer processes of organic synthesis,including bond formation,cyclization,dehydrogenation,and H migration.The reactive potential barriers were significantly reduced in the alternative pathways created by H I,leading to a remarkable increase in the reaction rate.The presence of H I also lowered the reactive activation temperature from 757.8 K to 131.5–147.0 K,indicating the thermodynamic feasibility of these pathways in star-forming regions where some of the reactants have been astronomically detected.Our findings suggest that H I may serve as an effective catalyst for interstellar organic synthesis.

Experimental verification of nanonization enhanced solubility for poorly soluble optoelectronic molecules

Solubility enhancement has been a priority to overcome poor solubility with optoelectronic molecules for solution-processable devices. This study aims to obtain experimental data on the effect of particle sizes on the solubility properties of several typical optoelectronic molecules in organic solvents, including the solubility results of 1,3-bis(9-carbazolyl)benzene(m CP), 1,3,5-tris(1-phenyl-1H-benzimidazol-2-yl)ben zene(TPBi) and 2-(4-tert-butylphenyl)-5-(4-biphenyl)-1,3,4-oxadiazole(PBD) in ethanol and acetonitrile,respectively. Nanoparticles of m CP, TPBi and PBD with sizes from dozens to several hundred nanometers were prepared by solvent antisolvent precipitation method and their solubility were determined by using isothermal saturation method. The saturation solubility of nanoparticles of three kinds of optoelectronic molecules exhibited increase of 12.9%-25.7% in comparison to the same raw materials in the form of microparticles. The experimental evidence indicates that nanonization technology is a feasible way to make optoelectronic molecules dissolve in liquids with enhanced solubility.

Alkaline hydrogen production promoted by small-molecule modification on flowerlike Co_(2)(OH)_(2)CO_(3)

Developing a low-cost and high-efficiency nonprecious metal-based catalyst for hydrogen evolution reaction(HER) is of great significance for the utilization of hydrogen energy.In this work,we report a molecular-modification strategy to fabricate a self-supported hydrogen evolution electrode,specially by grafting the macrocyclic molecules(HHTP=2,3,6,7,10,11-hexahydroxytriphenylene) on the surface of a cobaltous dihydroxy carbonate(COC) seed layer.The HHTP-COC electrode is endowed with a rodlike structure,which provides favorable access for charge transportation and mass exchange.The macrocyclic molecule structure in HHTP can be grafted on COC and improve the electrical conductivity,while the interaction between HHTP and COC induces the rearrangement of charge configuration on the surface.Due to the combination effects of several aspects,the HHTP-COC electrode achieves astonishing HER activity,with a low overpotential of 61.0 mV(η_(10),at the current density of 10 mA cm^(-2)) and excellent stability in alkaline condition.This kind of interface engineering based on the organic molecules can be applied to the design and manufacture of electrocatalysts in the field of energy conversion and storage.