The objective of this study was to identify and synthesize functional groups for the efficient adsorption of volatile organic compounds(VOCs)through a combination of theoretical calculations,molecular design,and exper...The objective of this study was to identify and synthesize functional groups for the efficient adsorption of volatile organic compounds(VOCs)through a combination of theoretical calculations,molecular design,and experimental validation.The density functional theory(DFT)calculation,focusing on the P-containing functional groups,showed that methanol adsorption was dominated by the electrostatic interaction between the carbon surface and methanol,while toluene was mainly trapped through π-π dispersive interaction between toluene molecule and functional group structure.The experimental results showed the phosphorus-doped carbon materials(PCAC)prepared by directly activating potassium phytate had a phosphorus content of up to 4.5%(atom),mainly in the form of C-O-P(O)(OH)_(2).The material exhibited a high specific area(987.6m^(2)·g^(-1))and a large adsorption capacity for methanol(440.0 mg·g^(-1))and toluene(350.1 mg·g^(-1)).These properties were superior to those of the specific commercial activated carbon(CAC)sample used for comparison in this study.The adsorption efficiencies per unit specific surface area of PCAC were 0.45 mg·g^(-1) m^(-2) for methanol and 0.35 mg·g^(-1)·m^(-2) for toluene.This study provided a novel theoretical and experimental framework for the molecular design of polarized elements to enhance the adsorption of polar gases,offering significant advancements over existing commercial solutions.展开更多
Soybean seeds contain approximately 40% protein,making soybeans an important source of plant-based protein.Research on QTN mapping,molecular design breeding and mining of genes related to seed protein formation provid...Soybean seeds contain approximately 40% protein,making soybeans an important source of plant-based protein.Research on QTN mapping,molecular design breeding and mining of genes related to seed protein formation provides guiding significance for the analysis of the underlying genetic mechanisms of seed protein formation and the selection of high-protein varieties.The seed protein contents(SPCs)of 144 lines of a soybean four-way recombinant inbred line(FW-RIL)population were determined in 8 environments.A three-variance component multisite random effects mixed linear model(3VmrMLM)was used to conduct a genome-wide association study on protein content.A single detected QTN explained 0.53%-3.37% of the phenotypic variation.A molecular-assisted selection breeding model containing the18 QTNs explained 51.97% of the phenotypic variation in protein content.Eight biparental and five triparental crosses that produced excellent lines with the greatest protein content-related genotype values that could be generated by phenotypic and molecular-assisted selection were screened.An LD block of 17QTNs(QEIs)was identified,and one key candidate gene related to protein formation was predicted by haplotype analysis.The proportion of Hap 1 varieties in the spring-sowing soybean region in North China was lower than those in the Huang-Huai-Hai soybean region in Central China and the multiripe soybean region in South China.The proportion of Hap 1 varieties among the wild varieties and landraces was greater than that among the improved varieties.The results of this study provide important insights into the genetic basis of soybean protein content and information to aid in molecular design breeding methods to improve protein content.展开更多
For the aim of finding new available functional materials, a series of nitrogen heteroatom 2 β naphthylbenzoxazole molecules were designed based on the experiment and theoretical studies of 2 β naphthylb...For the aim of finding new available functional materials, a series of nitrogen heteroatom 2 β naphthylbenzoxazole molecules were designed based on the experiment and theoretical studies of 2 β naphthylbenzoxazole molecule. Geometry optimization of the 2 β naphthylbenzoxazole was carried out by using Hyperchem Molecular Mechanics plus MM+. The planar molecular structure was obtained. The quantum chemistry calculating method PPP SCF CI, which is specially available to treat electron spectrum, was applied to investigate each novel designed molecules. Their electronic structures were analyzed in detail, it shows that total π electron energy decreased linearly with the number of replaced nitrogen. Single nitrogen atom located in benzoxazole ring or naphthalene ring results in contrary changes of level difference of FMO; multiple nitrogen atoms located in different molecular positions will lead to polarization of extremum in the level difference of FMO; and 5 nitrogen heteroatoms reach the culmination. Considering other electronic structure information, some favorable designed molecules were identified.展开更多
Despite the efficacy of imatinib therapy in chronic myelogenous leukemia, the development of drug-resistant Abl mutants, especially the most difficult overcoming T3151 mutant, makes the search for new Abl T3151 inhibi...Despite the efficacy of imatinib therapy in chronic myelogenous leukemia, the development of drug-resistant Abl mutants, especially the most difficult overcoming T3151 mutant, makes the search for new Abl T3151 inhibitors a very interesting challenge in medicinal chem- istry. In this work, a multistep computational framework combining the three dimensional quantitative structure-activity relationship （3D-QSAR）, molecular docking, molecular dy- namics （MD） simulation and binding free energy calculation, was performed to explore the structural requirements for the Abl T315I activities of benzimidazole/benzothiazole derivatives and the binding mechanism between the inhibitors and Abl T315I. The established 3D-QSAR models exhibited satisfactory internal and external predictability. Docking study elucidated the comformations of compounds and the key amino acid residues at the binding pocket, which were confirmed by MD simulation. The binding free energies correlated well with the experimental activities. The MM-GBSA energy decomposition revealed that the van der Waals interaction was the major driving force for the interaction between the ligands and Abl T3151. The hydrogen bond interactions between the inhibitors and Met318 also played an important role in stablizing the binding of compounds to Abl T315I. Finally, four new compounds with rather high Abl T3151 activities were designed and presented to experimenters for reference.展开更多
With the changes in the modern disease spectrum,pressure ulcers,diabetic feet,and vascular-derived diseases caused refractory wounds is increasing rapidly.The development of wound dressings has partly improved the eff...With the changes in the modern disease spectrum,pressure ulcers,diabetic feet,and vascular-derived diseases caused refractory wounds is increasing rapidly.The development of wound dressings has partly improved the effect of wound management.However,traditional wound dressings can only cover the wound and block bacteria,but are generally powerless to recurrent wound infection and tissue healing.There is an urgent need to develop a new type of wound dressing with comprehensive performance to achieve multiple effects such as protecting the wound site from the external environment,absorbing wound exudate,anti-inflammatory,antibacterial,and accelerating wound healing process.Hydrogel wound dressings have the aforementioned characteristics,and can keep the wound in a moist environment because of the high water content,which is an ideal choice for wound treatment.This review introduces the wound healing process and the development and performance advantages of hydrogel wound dressings.The choice of different preparation materials gives the particularities of different hydrogel wound dressings.It also systematically explains the main physical and chemical crosslinking methods for hydrogel synthesis.Besides,in-depth discussion of four typical hydrogel wound dressings including double network hydrogels,nanocomposite hydrogels,drug-loaded hydrogels and smart hydrogels fully demonstrates the feasibility of developing hydrogels as wound dressing products and their future development trends.展开更多
This essay discusses some preliminary thoughts on the development of a rational and modular approach for molecular design in soft matter engineering and proposes ideas of structural and functional synthons for advance...This essay discusses some preliminary thoughts on the development of a rational and modular approach for molecular design in soft matter engineering and proposes ideas of structural and functional synthons for advanced functional materials. It echoes the Materials Genome Initiative by practicing a tentative retro-functional analysis （RFA） scheme. The importance of hierarchical structures in transferring and amplifying molecular functions into macroscopic properties is recognized and emphasized. According to the role of molecular segments in final materials, there are two types of building blocks： structural synthon and functional synthon. Guided by a specific structure for a desired function, these synthons can be modularly combined in various ways to construct molecular scaffolds. Detailed molecular structures are then deduced, designed and synthesized precisely and modularly. While the assembled structure and property may deviate from the original design, the study may allow further refinement of the molecular design toward the target function, The strategy has been used in the development of soft fullerene materials and other giant molecules. There are a few aspects that are not yet well addressed： （1） function and structure are not fully decoupled and （2） the assembled hierarchical structures are sensitive to secondary interactions and molecular geometries across different length scales. Nevertheless, the RFA approach provides a starting point and an alternative thinking pathway by provoking creativity with considerations from both chemistry and physics. This is particularly useful for engineering soft matters with supramolecular lattice formation, as in giant molecules, where the synthons are relatively independent of each other.展开更多
Diamidine （A） was identified in our in vitro bio-assay as a possible inhibitor of ketol-acid reductoisomerase （KARI） from the ACD database search based on the known three-dimensional crystal structure of KARI. An ...Diamidine （A） was identified in our in vitro bio-assay as a possible inhibitor of ketol-acid reductoisomerase （KARI） from the ACD database search based on the known three-dimensional crystal structure of KARI. An investigation on interaction of A on KARI active sites, led to the design and synthesis of 15 novel monoamidines. Some of those showed better biological activity than A on rice KARI （in vitro） and in greenhouse herbicidal tests （in vivo）. The structure-biological activity relationship was investigated, which provides valuable information to further study of potential KARI inhibitors.展开更多
Simultaneous photothermal therapy(PTT)and photodynamic therapy(PDT)is beneficial for enhanced cancer therapy due to the synergistic effect.Conventional materials developed for synergistic PTT/PDT are generally multico...Simultaneous photothermal therapy(PTT)and photodynamic therapy(PDT)is beneficial for enhanced cancer therapy due to the synergistic effect.Conventional materials developed for synergistic PTT/PDT are generally multicomponent agents that need complicated preparation procedures and be activated by multiple laser sources.The emerging monocomponent diketopyrrolopyrrole(DPP)-based conjugated small molecular agents enable dual PTT/PDT under a single laser irradiation,but suffer from low singlet oxygen quantum yield,which severely restricts the therapeutic efficacy.Herein,we report acceptor-oriented molecular design of a donor-acceptor-donor(D-A-D)conjugated small molecule(IID-ThTPA)-based phototheranostic agent,with isoindigo(IID)as selective acceptor and triphenylamine(TPA)as donor.The strong D-A strength and narrow singlet-triplet energy gap endow IID-ThTPA nanoparticles(IID-ThTPA NPs)high mass extinction coefficient(18.2 L g^-1 cm^-1),competitive photothermal conversion efficiency(35.4%),and a dramatically enhanced singlet oxygen quantum yield(84.0%)comparing with previously reported monocomponent PTT/PDT agents.Such a high PTT/PDT performance of IID-ThTPA NPs achieved superior tumor cooperative eradicating capability in vitro and in vivo.展开更多
The effects of interfacial modifier on the mechanical properties of kaolin-filled polyamide 6 (PA6) have been studied. The interracial interaction between polyamide 6 and kaolin has been character ized by means of inf...The effects of interfacial modifier on the mechanical properties of kaolin-filled polyamide 6 (PA6) have been studied. The interracial interaction between polyamide 6 and kaolin has been character ized by means of infrared spectroscopy (IR) and scanning electron microscopy (SEM). The results show that the role of the interracial modifier lies in forming an elastic interlayer with good adhesion between kaolin and PA 6. A composite with high impact strength, high tensile strength and high elastic modulus can be obtained by inserting the elastic interfacial modifier into the rigid-particle-filled polymer system.展开更多
Non-fullerene polymer solar cells(NF-PSCs) have gained wide attention recently. Molecular design of non-fullerene electron acceptors effectively promotes the photovoltaic performance of NF-PSCs. However,molecular elec...Non-fullerene polymer solar cells(NF-PSCs) have gained wide attention recently. Molecular design of non-fullerene electron acceptors effectively promotes the photovoltaic performance of NF-PSCs. However,molecular electron acceptors with 2-dimensional(2 D) configuration and conjugation are seldom reported.Herein, we designed and synthesized a series of novel 2 D electron acceptors for efficient NF-PSCs. With rational optimization on the conjugated moieties in both vertical and horizontal direction, these 2 D electron acceptors showed appealing properties, such as good planarity, full-spectrum absorption, high absorption extinction coefficient, and proper blend morphology with donor polymer. A high PCE of 9.76%was achieved for photovoltaic devices with PBDB-T as the donor and these 2 D electron acceptors. It was also found the charge transfer between the conjugated moieties in two directions of these 2 D molecules contributes to the utilization of absorbed photos, resulting in an exceptional EQE of 87% at 730 nm. This work presents rational design guidelines of 2 D electron acceptors, which showed great promise to achieve high-performance non-fullerene polymer solar cells.展开更多
To overcome the limitations of traditional experimental“trial and error”methods in lubricant additive design,a new molecular design method based on molecular structure parameters is established here.The molecular me...To overcome the limitations of traditional experimental“trial and error”methods in lubricant additive design,a new molecular design method based on molecular structure parameters is established here.The molecular mechanism of the antioxidant reaction of hindered phenol,diphenylamine,and alkyl sulfide are studied via molecular simulations.Calculation results show that the strong electron-donating ability and high hydrogen-donating activity of the antioxidant molecule and the low hydrogen-abstracting activity of free radicals formed after dehydrogenation are the internal molecular causes of the shielding of phenol and diphenylamine from scavenging peroxy free radicals,and the strong electron-donating ability is the internal molecular cause of the high activity of thioether in decomposing alkyl hydrogen peroxide.Based on this antioxidant molecular mechanism,a molecular design rule of antioxidant is proposed,namely“high EHOMO,large Q(S),low bond dissociation energy BDE(O—H)and BDE(N—H)”.Two new antioxidants,PAS-I and PAS-II,are designed and prepared by chemical bonding of hindered phenol,diphenylamine,and sulfur atoms.Experimental results show that these antioxidants both have excellent antioxidant effects in lubricating oil,and that PAS-II is the superior antioxidant,consistent with theoretical predictions.展开更多
In this work, property clustering techniques and group contribution methods are combined to enable simultaneous consideration of process performance requirements and molecular property constraints. Using this methodol...In this work, property clustering techniques and group contribution methods are combined to enable simultaneous consideration of process performance requirements and molecular property constraints. Using this methodology, the process design problem is solved to identify the property targets corresponding to the desired process performance. A significant advantage of the developed methodology is that for problems that can be satisfactorily described by only three properties, the process and molecular design problems can be simultaneously solved visually on a ternary diagram, irrespective of how many molecular fragments are included in the search space. On the ternary cluster diagram, the target properties are represented as individual points if given as discrete values or as a region if given as intervals. The structure and identity of candidate components is then identified by combining or ＂mixing＂ molecular fragments until the resulting properties match the targets.展开更多
Studies on the electronic structure,molecular design,syntheses of some novel series of tetranuclear rare earth complexes in our laboratory have been reviewed.Spin-unrestricted localized INDO method was used to calcula...Studies on the electronic structure,molecular design,syntheses of some novel series of tetranuclear rare earth complexes in our laboratory have been reviewed.Spin-unrestricted localized INDO method was used to calculate the electronic structure and the chemical bonding in the typical rare earth cluster Sc[Sc_6Cl_(12)Co]was discussed.展开更多
A series of 46 dihydro-alkoxy-benzyl-oxopyrimidines （DABOs）, a class of highly potent non-nucleoside reverse transcriptase inhibitors （NNRTIs）, was studied by molecular docking followed by comparative molecular fi...A series of 46 dihydro-alkoxy-benzyl-oxopyrimidines （DABOs）, a class of highly potent non-nucleoside reverse transcriptase inhibitors （NNRTIs）, was studied by molecular docking followed by comparative molecular field analysis （CoMFA） and comparative molecular similarity index analysis （CoMSIA）. The results showed that the H-bonding interactions between the C=O and NH of the pyrimidine ring and Lys101, hydrophobic interactions between R, R1, X sites of ligands and neighboring amino acid residuals, and the electrostatic interactions between ligands and His235 and Lys101 residues were the dominant factors affecting the binding affinities. Based on an optimal docking conformation, 3D-QSAR models of 46 DABO derivatives were developed. The r^2 and cross-validated r^2 （q^2） of an optimal CoMSIA model were 0.862 and 0.532, respectively. Based on the QSAR studies, 9 new compounds were designed by the method of LeapFrog. The binding energies and docking scores （GScore） of 9 new compounds were better than that of a template molecule with the highest observed activity. The results showed that the molecular designs of DABOs should be focused on the hydrophobic interactions with the bottom of the binding pocket as well as van der Waals interactions with the entrance of binding pocket.展开更多
Since 2019,research into MXene derivatives has seen a dramatic rise;further progress requires a rational design for specific functionality.Herein,through a molecular design by selecting suitable functional groups in t...Since 2019,research into MXene derivatives has seen a dramatic rise;further progress requires a rational design for specific functionality.Herein,through a molecular design by selecting suitable functional groups in the MXene coating,we have implemented the dual N doping of the derivatives,nitrogen-doped TiO_(2)@nitrogen-doped carbon nanosheets(N-TiO_(2)@NC),to strike a balance between the active anatase TiO_(2)at low temperatures,and carbon activation at high temperatures.The NH_(3)reduction environment generated at 400℃as evidenced by the in situ pyrolysis SVUV-PIMS process is crucial for concurrent phase engineering.With both electrical conductivity and surface Na+availability,the N-TiO_(2)@NC achieves higher interface capacitive-like sodium storage with long-term stability.More than 100 mAh g^(-1)is achieved at 2 A g^(-1)after 5000 cycles.The proposed design may be extended to other MXenes and solidify the growing family of MXene derivatives for energy storage.展开更多
Quantum chemical calculation was used to estimate the reduction potentials of 25 organic cations and the oxidation potentials of 11 anions.This information was used to select promising cations and anions for the prepa...Quantum chemical calculation was used to estimate the reduction potentials of 25 organic cations and the oxidation potentials of 11 anions.This information was used to select promising cations and anions for the preparation of ionic liquids as green electrolytes for electrodeposition of active metals.The reasonable linear correlations between the lowest unoccupied molecular orbital(LUMO)energies and the reduction potentials of cations,and the linear relationships between the oxidation potentials and the highest occupied molecular orbital(HOMO)energies of anions were obtained.The orders of electrochemical stability for cations and anions being obtained agree well with the experimental measurements.The suitable ionic liquids with sufficiently wide electrochemical windows for electrodeposition of active metals are suggested to be[Emim]NTf2,[Bmim]NTf2,[Bmim]BF4, [Bmim]PF6,[Bmim]CTf3,[Emim]BF4,[Emim]PF6,[Emim]CTf3..展开更多
Global climate change causes localized temperature anomalies,alters precipitation patterns and contributes to soil salinization,posing significant challenges for crop production worldwide.Extreme temperatures affect g...Global climate change causes localized temperature anomalies,alters precipitation patterns and contributes to soil salinization,posing significant challenges for crop production worldwide.Extreme temperatures affect ground water accessibility and irrigation water supply,adversely impacting plant growth.Additionally,climate warming intensifies soil water evaporation,accelerates soil salinization and exacerbates alkali damage.Overall,these factors significantly impact crop growth cycles and agricultural productivity.Therefore,developing crop varieties with resilience to abiotic stresses is essential for ensuring global food security in the face of climate change,which relies on exploring molecular modules and functional mechanisms of molecular design breeding.展开更多
Dissecting the mechanism of drought resistance(DR)and designing drought-resistant rice varieties are promising strategies to address the challenge of climate change.Here,we selected a typical droughtavoidant(DA)variet...Dissecting the mechanism of drought resistance(DR)and designing drought-resistant rice varieties are promising strategies to address the challenge of climate change.Here,we selected a typical droughtavoidant(DA)variety,IRAT109,and a drought-tolerant(DT)variety,Hanhui15,as parents to develop a stable recombinant inbred line(RIL)population(F8,1262 lines).The de novo assembled genomes of both parents were released.By resequencing of the RIL population,a set of 1189216 reliable SNPs were obtained and used to construct a dense genetic map.Using above-and belowground phenomic platforms and multimodal cameras,we captured 139040 image-based traits(i-traits)of whole-plant phenotypes in response to drought stress throughout the entire rice growth period and identified 32586 drought-responsive quantitative trait loci(QTLs),including 2097 unique QTLs.QTLs associated with panicle i-traits occurred more than 600 times on the middle of chromosome 8,and QTLs associated with leaf i-traits occurred more than 800 times on the 50 end of chromosome 3,indicating the potential effects of these QTLs on plant phenotypes.We selected three candidate genes(OsMADS50,OsGhd8,OsSAUR11)related to leaf,panicle,and root traits,respectively,and verified their functions in DR.OsMADS50 was found to negatively regulate DR by modulating leaf dehydration,grain size,and downward root growth.A total of 18 and 21 composite QTLs significantly related to grain weight and plant biomass were also screened from 597 lines in the RIL population under drought conditions in field experiments,and the composite QTL regions showed substantial overlap(76.9%)with known DR gene regions.Based on three candidate DR genes,we proposed a haplotype design suitable for different environments and breeding objectives.This study provides a valuable reference for multimodal and time-series phenomic analyses,deciphers the genetic mechanisms of DA and DT rice varieties,and offers a molecular navigation map for breeding of DR varieties.展开更多
The relentless pursuit of high-energy-density batteries has reignited global in-terest in lithium metal batteries(LMBs).However,the commercialization of LMBs has faced insurmountable hurdles during their initial explo...The relentless pursuit of high-energy-density batteries has reignited global in-terest in lithium metal batteries(LMBs).However,the commercialization of LMBs has faced insurmountable hurdles during their initial exploration,primarily due to uncontrolled lithium dendrite growth,electrolyte decomposition,and catastrophic safety risks such as thermal runaway.These challenges led to the abandonment of lithium metal anodes in favor of graphite-based systems,which dominated the market due to their inherent stability,albeit at the cost of significantly lower energy density.展开更多
In the face of accelerating global climate change,developing crops that can withstand extreme environmental conditions,such as cold temperatures at high latitudes,has become a critical challenge for ensuring global fo...In the face of accelerating global climate change,developing crops that can withstand extreme environmental conditions,such as cold temperatures at high latitudes,has become a critical challenge for ensuring global food security.In addition,as the population increases,it is essential to expand planting areas to northern regions with lower accumulated yearly temperatures.Natural variations of crops are artificially selected to adapt to extreme temperature environments during their domestication.For the temperate crops like maize and rice,striking a tradeoff between growth development and cold tolerance is essential for breeding.展开更多
基金supported by the Open Project of Xiangjiang Laboratory (22XJ03026)the National Natural Science Foundation of China (72004060)+3 种基金the Provincial Natural Science Foundation of Hunan Province (2022JJ30015)the Scientific Research Project of Hunan Education Department, China (23A0457)Environmental Protection Scientific Research Project of Hunan Province (HBKT2021021)the “Digital-intelligence+” interdisciplinary research project of Hunan University of Technology and Business (2023SZJ22)
文摘The objective of this study was to identify and synthesize functional groups for the efficient adsorption of volatile organic compounds(VOCs)through a combination of theoretical calculations,molecular design,and experimental validation.The density functional theory(DFT)calculation,focusing on the P-containing functional groups,showed that methanol adsorption was dominated by the electrostatic interaction between the carbon surface and methanol,while toluene was mainly trapped through π-π dispersive interaction between toluene molecule and functional group structure.The experimental results showed the phosphorus-doped carbon materials(PCAC)prepared by directly activating potassium phytate had a phosphorus content of up to 4.5%(atom),mainly in the form of C-O-P(O)(OH)_(2).The material exhibited a high specific area(987.6m^(2)·g^(-1))and a large adsorption capacity for methanol(440.0 mg·g^(-1))and toluene(350.1 mg·g^(-1)).These properties were superior to those of the specific commercial activated carbon(CAC)sample used for comparison in this study.The adsorption efficiencies per unit specific surface area of PCAC were 0.45 mg·g^(-1) m^(-2) for methanol and 0.35 mg·g^(-1)·m^(-2) for toluene.This study provided a novel theoretical and experimental framework for the molecular design of polarized elements to enhance the adsorption of polar gases,offering significant advancements over existing commercial solutions.
基金funded by the Opening Competition Mechanism to Select the Best Candidates Project of Heilongjiang Province for Science and Technology Science(2023ZXJ02B02)。
文摘Soybean seeds contain approximately 40% protein,making soybeans an important source of plant-based protein.Research on QTN mapping,molecular design breeding and mining of genes related to seed protein formation provides guiding significance for the analysis of the underlying genetic mechanisms of seed protein formation and the selection of high-protein varieties.The seed protein contents(SPCs)of 144 lines of a soybean four-way recombinant inbred line(FW-RIL)population were determined in 8 environments.A three-variance component multisite random effects mixed linear model(3VmrMLM)was used to conduct a genome-wide association study on protein content.A single detected QTN explained 0.53%-3.37% of the phenotypic variation.A molecular-assisted selection breeding model containing the18 QTNs explained 51.97% of the phenotypic variation in protein content.Eight biparental and five triparental crosses that produced excellent lines with the greatest protein content-related genotype values that could be generated by phenotypic and molecular-assisted selection were screened.An LD block of 17QTNs(QEIs)was identified,and one key candidate gene related to protein formation was predicted by haplotype analysis.The proportion of Hap 1 varieties in the spring-sowing soybean region in North China was lower than those in the Huang-Huai-Hai soybean region in Central China and the multiripe soybean region in South China.The proportion of Hap 1 varieties among the wild varieties and landraces was greater than that among the improved varieties.The results of this study provide important insights into the genetic basis of soybean protein content and information to aid in molecular design breeding methods to improve protein content.
文摘For the aim of finding new available functional materials, a series of nitrogen heteroatom 2 β naphthylbenzoxazole molecules were designed based on the experiment and theoretical studies of 2 β naphthylbenzoxazole molecule. Geometry optimization of the 2 β naphthylbenzoxazole was carried out by using Hyperchem Molecular Mechanics plus MM+. The planar molecular structure was obtained. The quantum chemistry calculating method PPP SCF CI, which is specially available to treat electron spectrum, was applied to investigate each novel designed molecules. Their electronic structures were analyzed in detail, it shows that total π electron energy decreased linearly with the number of replaced nitrogen. Single nitrogen atom located in benzoxazole ring or naphthalene ring results in contrary changes of level difference of FMO; multiple nitrogen atoms located in different molecular positions will lead to polarization of extremum in the level difference of FMO; and 5 nitrogen heteroatoms reach the culmination. Considering other electronic structure information, some favorable designed molecules were identified.
文摘Despite the efficacy of imatinib therapy in chronic myelogenous leukemia, the development of drug-resistant Abl mutants, especially the most difficult overcoming T3151 mutant, makes the search for new Abl T3151 inhibitors a very interesting challenge in medicinal chem- istry. In this work, a multistep computational framework combining the three dimensional quantitative structure-activity relationship （3D-QSAR）, molecular docking, molecular dy- namics （MD） simulation and binding free energy calculation, was performed to explore the structural requirements for the Abl T315I activities of benzimidazole/benzothiazole derivatives and the binding mechanism between the inhibitors and Abl T315I. The established 3D-QSAR models exhibited satisfactory internal and external predictability. Docking study elucidated the comformations of compounds and the key amino acid residues at the binding pocket, which were confirmed by MD simulation. The binding free energies correlated well with the experimental activities. The MM-GBSA energy decomposition revealed that the van der Waals interaction was the major driving force for the interaction between the ligands and Abl T3151. The hydrogen bond interactions between the inhibitors and Met318 also played an important role in stablizing the binding of compounds to Abl T315I. Finally, four new compounds with rather high Abl T3151 activities were designed and presented to experimenters for reference.
基金Authors acknowledged the funding supports from the National Key R&D Program of China(2019YFA0905200).
文摘With the changes in the modern disease spectrum,pressure ulcers,diabetic feet,and vascular-derived diseases caused refractory wounds is increasing rapidly.The development of wound dressings has partly improved the effect of wound management.However,traditional wound dressings can only cover the wound and block bacteria,but are generally powerless to recurrent wound infection and tissue healing.There is an urgent need to develop a new type of wound dressing with comprehensive performance to achieve multiple effects such as protecting the wound site from the external environment,absorbing wound exudate,anti-inflammatory,antibacterial,and accelerating wound healing process.Hydrogel wound dressings have the aforementioned characteristics,and can keep the wound in a moist environment because of the high water content,which is an ideal choice for wound treatment.This review introduces the wound healing process and the development and performance advantages of hydrogel wound dressings.The choice of different preparation materials gives the particularities of different hydrogel wound dressings.It also systematically explains the main physical and chemical crosslinking methods for hydrogel synthesis.Besides,in-depth discussion of four typical hydrogel wound dressings including double network hydrogels,nanocomposite hydrogels,drug-loaded hydrogels and smart hydrogels fully demonstrates the feasibility of developing hydrogels as wound dressing products and their future development trends.
基金financially supported by the 863 Program(No.2015AA020941)the National Natural Science Foundation of China(Nos.21474003 and 91427304)+1 种基金National Science Foundation of USA(Nos.DMR-0906898 and DMR-1408872)the Joint-Hope Education Foundation.W.B.Z.acknowledges support from the National"1000 Plan(Youth)"of China
文摘This essay discusses some preliminary thoughts on the development of a rational and modular approach for molecular design in soft matter engineering and proposes ideas of structural and functional synthons for advanced functional materials. It echoes the Materials Genome Initiative by practicing a tentative retro-functional analysis （RFA） scheme. The importance of hierarchical structures in transferring and amplifying molecular functions into macroscopic properties is recognized and emphasized. According to the role of molecular segments in final materials, there are two types of building blocks： structural synthon and functional synthon. Guided by a specific structure for a desired function, these synthons can be modularly combined in various ways to construct molecular scaffolds. Detailed molecular structures are then deduced, designed and synthesized precisely and modularly. While the assembled structure and property may deviate from the original design, the study may allow further refinement of the molecular design toward the target function, The strategy has been used in the development of soft fullerene materials and other giant molecules. There are a few aspects that are not yet well addressed： （1） function and structure are not fully decoupled and （2） the assembled hierarchical structures are sensitive to secondary interactions and molecular geometries across different length scales. Nevertheless, the RFA approach provides a starting point and an alternative thinking pathway by provoking creativity with considerations from both chemistry and physics. This is particularly useful for engineering soft matters with supramolecular lattice formation, as in giant molecules, where the synthons are relatively independent of each other.
文摘Diamidine （A） was identified in our in vitro bio-assay as a possible inhibitor of ketol-acid reductoisomerase （KARI） from the ACD database search based on the known three-dimensional crystal structure of KARI. An investigation on interaction of A on KARI active sites, led to the design and synthesis of 15 novel monoamidines. Some of those showed better biological activity than A on rice KARI （in vitro） and in greenhouse herbicidal tests （in vivo）. The structure-biological activity relationship was investigated, which provides valuable information to further study of potential KARI inhibitors.
基金the financial support provided by the National Key Research and Development Program of China(2016YFA0203600)the Natural Science Foundation of China(NSFC)Project(31822019,51703195,91859116,81430040,81571738)+4 种基金the One Belt and One Road International Cooperation Project from Key Research and Development Program of Zhejiang Province(2019C04024)the National Science&Technology Major Project“Key New Drug Creation and Manufacturing Program”,China(2018ZX09711002)the Zhejiang Provincial Natural Science Foundation of China(LGF19C100002)the Fundamental Research Funds for the Central Universities(2019XZZX00415,2020FZZX001-05)the Leading Talent of“Ten Thousand Plan”-National High-Level Talents Special Support Plan。
文摘Simultaneous photothermal therapy(PTT)and photodynamic therapy(PDT)is beneficial for enhanced cancer therapy due to the synergistic effect.Conventional materials developed for synergistic PTT/PDT are generally multicomponent agents that need complicated preparation procedures and be activated by multiple laser sources.The emerging monocomponent diketopyrrolopyrrole(DPP)-based conjugated small molecular agents enable dual PTT/PDT under a single laser irradiation,but suffer from low singlet oxygen quantum yield,which severely restricts the therapeutic efficacy.Herein,we report acceptor-oriented molecular design of a donor-acceptor-donor(D-A-D)conjugated small molecule(IID-ThTPA)-based phototheranostic agent,with isoindigo(IID)as selective acceptor and triphenylamine(TPA)as donor.The strong D-A strength and narrow singlet-triplet energy gap endow IID-ThTPA nanoparticles(IID-ThTPA NPs)high mass extinction coefficient(18.2 L g^-1 cm^-1),competitive photothermal conversion efficiency(35.4%),and a dramatically enhanced singlet oxygen quantum yield(84.0%)comparing with previously reported monocomponent PTT/PDT agents.Such a high PTT/PDT performance of IID-ThTPA NPs achieved superior tumor cooperative eradicating capability in vitro and in vivo.
基金The project was supported by National Natural Science Foundation of China
文摘The effects of interfacial modifier on the mechanical properties of kaolin-filled polyamide 6 (PA6) have been studied. The interracial interaction between polyamide 6 and kaolin has been character ized by means of infrared spectroscopy (IR) and scanning electron microscopy (SEM). The results show that the role of the interracial modifier lies in forming an elastic interlayer with good adhesion between kaolin and PA 6. A composite with high impact strength, high tensile strength and high elastic modulus can be obtained by inserting the elastic interfacial modifier into the rigid-particle-filled polymer system.
基金financially supported by the National Key Research and Development Program of China (No. 2019YFA0705900) funded by MOSTthe Basic and Applied Basic Research Major Program of Guangdong Province (No. 2019B030302007)the National Natural Science Foundation of China (No. 51521002)。
文摘Non-fullerene polymer solar cells(NF-PSCs) have gained wide attention recently. Molecular design of non-fullerene electron acceptors effectively promotes the photovoltaic performance of NF-PSCs. However,molecular electron acceptors with 2-dimensional(2 D) configuration and conjugation are seldom reported.Herein, we designed and synthesized a series of novel 2 D electron acceptors for efficient NF-PSCs. With rational optimization on the conjugated moieties in both vertical and horizontal direction, these 2 D electron acceptors showed appealing properties, such as good planarity, full-spectrum absorption, high absorption extinction coefficient, and proper blend morphology with donor polymer. A high PCE of 9.76%was achieved for photovoltaic devices with PBDB-T as the donor and these 2 D electron acceptors. It was also found the charge transfer between the conjugated moieties in two directions of these 2 D molecules contributes to the utilization of absorbed photos, resulting in an exceptional EQE of 87% at 730 nm. This work presents rational design guidelines of 2 D electron acceptors, which showed great promise to achieve high-performance non-fullerene polymer solar cells.
文摘To overcome the limitations of traditional experimental“trial and error”methods in lubricant additive design,a new molecular design method based on molecular structure parameters is established here.The molecular mechanism of the antioxidant reaction of hindered phenol,diphenylamine,and alkyl sulfide are studied via molecular simulations.Calculation results show that the strong electron-donating ability and high hydrogen-donating activity of the antioxidant molecule and the low hydrogen-abstracting activity of free radicals formed after dehydrogenation are the internal molecular causes of the shielding of phenol and diphenylamine from scavenging peroxy free radicals,and the strong electron-donating ability is the internal molecular cause of the high activity of thioether in decomposing alkyl hydrogen peroxide.Based on this antioxidant molecular mechanism,a molecular design rule of antioxidant is proposed,namely“high EHOMO,large Q(S),low bond dissociation energy BDE(O—H)and BDE(N—H)”.Two new antioxidants,PAS-I and PAS-II,are designed and prepared by chemical bonding of hindered phenol,diphenylamine,and sulfur atoms.Experimental results show that these antioxidants both have excellent antioxidant effects in lubricating oil,and that PAS-II is the superior antioxidant,consistent with theoretical predictions.
基金the US NSF CAREER Program (CTS-0546925)in part through a travel grant (0647113)
文摘In this work, property clustering techniques and group contribution methods are combined to enable simultaneous consideration of process performance requirements and molecular property constraints. Using this methodology, the process design problem is solved to identify the property targets corresponding to the desired process performance. A significant advantage of the developed methodology is that for problems that can be satisfactorily described by only three properties, the process and molecular design problems can be simultaneously solved visually on a ternary diagram, irrespective of how many molecular fragments are included in the search space. On the ternary cluster diagram, the target properties are represented as individual points if given as discrete values or as a region if given as intervals. The structure and identity of candidate components is then identified by combining or ＂mixing＂ molecular fragments until the resulting properties match the targets.
基金Project supported by The National Natural Science Foundation of China and Science and Technology Foundation of State Education Commision of China
文摘Studies on the electronic structure,molecular design,syntheses of some novel series of tetranuclear rare earth complexes in our laboratory have been reviewed.Spin-unrestricted localized INDO method was used to calculate the electronic structure and the chemical bonding in the typical rare earth cluster Sc[Sc_6Cl_(12)Co]was discussed.
基金Supported by the Fundamental Research Funds for the Central Universities (No. CDJZR10230010)the Third Stage Training of 211 Project (No. S-09104)
文摘A series of 46 dihydro-alkoxy-benzyl-oxopyrimidines （DABOs）, a class of highly potent non-nucleoside reverse transcriptase inhibitors （NNRTIs）, was studied by molecular docking followed by comparative molecular field analysis （CoMFA） and comparative molecular similarity index analysis （CoMSIA）. The results showed that the H-bonding interactions between the C=O and NH of the pyrimidine ring and Lys101, hydrophobic interactions between R, R1, X sites of ligands and neighboring amino acid residuals, and the electrostatic interactions between ligands and His235 and Lys101 residues were the dominant factors affecting the binding affinities. Based on an optimal docking conformation, 3D-QSAR models of 46 DABO derivatives were developed. The r^2 and cross-validated r^2 （q^2） of an optimal CoMSIA model were 0.862 and 0.532, respectively. Based on the QSAR studies, 9 new compounds were designed by the method of LeapFrog. The binding energies and docking scores （GScore） of 9 new compounds were better than that of a template molecule with the highest observed activity. The results showed that the molecular designs of DABOs should be focused on the hydrophobic interactions with the bottom of the binding pocket as well as van der Waals interactions with the entrance of binding pocket.
基金financially supported by the National Key R&D Program of China(2021YFA1501502)National Natural Science Foundation of China(22075263,52002366)+2 种基金Fundamental Research Funds for the Central Universities(WK2060000039)USTC Research Funds(KY2060000165,GG2060007008)Natural Science Foundation of Jiangsu Province(BK20200386)
文摘Since 2019,research into MXene derivatives has seen a dramatic rise;further progress requires a rational design for specific functionality.Herein,through a molecular design by selecting suitable functional groups in the MXene coating,we have implemented the dual N doping of the derivatives,nitrogen-doped TiO_(2)@nitrogen-doped carbon nanosheets(N-TiO_(2)@NC),to strike a balance between the active anatase TiO_(2)at low temperatures,and carbon activation at high temperatures.The NH_(3)reduction environment generated at 400℃as evidenced by the in situ pyrolysis SVUV-PIMS process is crucial for concurrent phase engineering.With both electrical conductivity and surface Na+availability,the N-TiO_(2)@NC achieves higher interface capacitive-like sodium storage with long-term stability.More than 100 mAh g^(-1)is achieved at 2 A g^(-1)after 5000 cycles.The proposed design may be extended to other MXenes and solidify the growing family of MXene derivatives for energy storage.
基金Projects(50564006,50904031)supported by the National Natural Science Foundation of ChinaProjects(2005E0004Z,2008E0049M)supported by the Natural Science Foundation of Yunnan Province,China+1 种基金Project(07Z40082)supported by the Science Foundation of the Education Department of Yunnan Province,ChinaProject(2007-16)supported by the Science Foundation of Kunming University of Science and Technology,China
文摘Quantum chemical calculation was used to estimate the reduction potentials of 25 organic cations and the oxidation potentials of 11 anions.This information was used to select promising cations and anions for the preparation of ionic liquids as green electrolytes for electrodeposition of active metals.The reasonable linear correlations between the lowest unoccupied molecular orbital(LUMO)energies and the reduction potentials of cations,and the linear relationships between the oxidation potentials and the highest occupied molecular orbital(HOMO)energies of anions were obtained.The orders of electrochemical stability for cations and anions being obtained agree well with the experimental measurements.The suitable ionic liquids with sufficiently wide electrochemical windows for electrodeposition of active metals are suggested to be[Emim]NTf2,[Bmim]NTf2,[Bmim]BF4, [Bmim]PF6,[Bmim]CTf3,[Emim]BF4,[Emim]PF6,[Emim]CTf3..
基金supported by the Young Scientists Fund of the National Natural Science Foundation of China (32200244)the National Key Research and Development Program of China (2020YFA0509901-1)the Basic Science Center Project of the National Natural Science Foundation of China (31788201)。
文摘Global climate change causes localized temperature anomalies,alters precipitation patterns and contributes to soil salinization,posing significant challenges for crop production worldwide.Extreme temperatures affect ground water accessibility and irrigation water supply,adversely impacting plant growth.Additionally,climate warming intensifies soil water evaporation,accelerates soil salinization and exacerbates alkali damage.Overall,these factors significantly impact crop growth cycles and agricultural productivity.Therefore,developing crop varieties with resilience to abiotic stresses is essential for ensuring global food security in the face of climate change,which relies on exploring molecular modules and functional mechanisms of molecular design breeding.
基金supported by the National Natural Science Foundation of China(32172098 and U21A20205)the Natural Science Foundation of Shanghai(23ZR1455900 and 22ZR1455200).
文摘Dissecting the mechanism of drought resistance(DR)and designing drought-resistant rice varieties are promising strategies to address the challenge of climate change.Here,we selected a typical droughtavoidant(DA)variety,IRAT109,and a drought-tolerant(DT)variety,Hanhui15,as parents to develop a stable recombinant inbred line(RIL)population(F8,1262 lines).The de novo assembled genomes of both parents were released.By resequencing of the RIL population,a set of 1189216 reliable SNPs were obtained and used to construct a dense genetic map.Using above-and belowground phenomic platforms and multimodal cameras,we captured 139040 image-based traits(i-traits)of whole-plant phenotypes in response to drought stress throughout the entire rice growth period and identified 32586 drought-responsive quantitative trait loci(QTLs),including 2097 unique QTLs.QTLs associated with panicle i-traits occurred more than 600 times on the middle of chromosome 8,and QTLs associated with leaf i-traits occurred more than 800 times on the 50 end of chromosome 3,indicating the potential effects of these QTLs on plant phenotypes.We selected three candidate genes(OsMADS50,OsGhd8,OsSAUR11)related to leaf,panicle,and root traits,respectively,and verified their functions in DR.OsMADS50 was found to negatively regulate DR by modulating leaf dehydration,grain size,and downward root growth.A total of 18 and 21 composite QTLs significantly related to grain weight and plant biomass were also screened from 597 lines in the RIL population under drought conditions in field experiments,and the composite QTL regions showed substantial overlap(76.9%)with known DR gene regions.Based on three candidate DR genes,we proposed a haplotype design suitable for different environments and breeding objectives.This study provides a valuable reference for multimodal and time-series phenomic analyses,deciphers the genetic mechanisms of DA and DT rice varieties,and offers a molecular navigation map for breeding of DR varieties.
基金supported by the Science and Technology Research and Development Joint Foundation of Henan Province under grant number 242301420003the Postdoctoral Fellowship Program of CPSF under grant number GZB20240683.
文摘The relentless pursuit of high-energy-density batteries has reignited global in-terest in lithium metal batteries(LMBs).However,the commercialization of LMBs has faced insurmountable hurdles during their initial exploration,primarily due to uncontrolled lithium dendrite growth,electrolyte decomposition,and catastrophic safety risks such as thermal runaway.These challenges led to the abandonment of lithium metal anodes in favor of graphite-based systems,which dominated the market due to their inherent stability,albeit at the cost of significantly lower energy density.
基金the Young Scientists Fund of the National Natural Science Foundation of China(Grant No.32200244)the National Key Research and Development Program of China(Grant No.2020YFA0509901-1)for financial support。
文摘In the face of accelerating global climate change,developing crops that can withstand extreme environmental conditions,such as cold temperatures at high latitudes,has become a critical challenge for ensuring global food security.In addition,as the population increases,it is essential to expand planting areas to northern regions with lower accumulated yearly temperatures.Natural variations of crops are artificially selected to adapt to extreme temperature environments during their domestication.For the temperate crops like maize and rice,striking a tradeoff between growth development and cold tolerance is essential for breeding.
