Hypoxanthine-guanine phosphoribosyltransferase （ HGPRT, EC 2.4.2.8） is a key enzyme of the purine salvage pathway, which allows recycling of purine bases into DNA and RNA. It is widely distributed in nature and has ...Hypoxanthine-guanine phosphoribosyltransferase （ HGPRT, EC 2.4.2.8） is a key enzyme of the purine salvage pathway, which allows recycling of purine bases into DNA and RNA. It is widely distributed in nature and has been studied both in prokaryotes and eukaryotes. In humans, a complete lack of HGPRT activity causes the Lesch-Nyhan syndrome, which is characterized by hyperuricaemia and neural disorders,展开更多
In recent years,the depletion risk of fossil fuels has driven increasing interest in renewable energy.Among various technologies,proton exchange membrane fuel cells(PEMFCs)stand out due to their fast startup and high ...In recent years,the depletion risk of fossil fuels has driven increasing interest in renewable energy.Among various technologies,proton exchange membrane fuel cells(PEMFCs)stand out due to their fast startup and high power density.However,the commonly used Nafion membranes suffer from reduced proton conductivity under low humidity and high temperatures,limiting their practical application.Polyoxometalates(POMs),with their excellent proton conductivity and thermal stability,have emerged as promising alternatives.Yet,their high water solubility raises safety concerns,and their water-dependent conduction mechanisms and structure–function relationships remain insufficiently understood.These issues hinder the practical development of POM-based proton conductors.This paper presents a comprehensive review of the key properties and proton conduction mechanisms of POMs,with a particular focus on POM crystals and their composites exhibiting high proton conductivity.Representative studies are analyzed to elucidate design strategies,structure–function relationships,and recent research progress over the past five years.Finally,perspectives and recommendations are proposed to inform future research directions and promote practical applications in the field of proton-conducting materials.展开更多
The study was planned with an objective to assess the level of antisperm antibodies (ASA) in the blood serum and seminal plasma of breeding cow bulls and their relationship with sperm function and fertility tests. ASA...The study was planned with an objective to assess the level of antisperm antibodies (ASA) in the blood serum and seminal plasma of breeding cow bulls and their relationship with sperm function and fertility tests. ASA was analyzed in blood serum and seminal plasma by SpermMar test, Immuno peroxidase assay (IPA) and Enzyme linked immunoabsorbant assay (ELISA). In SpermMar test, about 54% bulls were with >40% IgG in blood serum against sperm surface antigens, whereas none of the bulls were with >10% IgG in seminal plasma. More than 20% and >10% IgA against sperm surface antigens were detected in the blood serum and seminal plasma of 65.8% and 37% bulls, respectively. Out of 26 bulls, seminal plasma of 21 bulls reacted with spermatozoa both in IPA and IgA latex particles and that of only 12 bulls reacted with IgG. In IPA, about 50% of the bulls had >40% ASA against head surface antigens, whereas, there were 23% bulls with >10% ASA in seminal plasma. Also ELISA indicated a higher antibody titre in blood serum (3200 - 6400) and seminal plasma (40 - 80) of 50% and 42% bulls, respectively. There were 11 bulls with low values of HOST/in vitro acrosome reaction/cervical mucus penetration assay and higher level of either serum or seminal plasma ASA. Our study revealed that a significant level of ASA in serum or seminal plasma may have effect on the fertility of bulls by affecting the sperm function.展开更多
s Western Yunnan is located at the boundary of collision or underthrusting zone of Eurasian plate and is influenced by many times tectonic movements. With very complex geological environment and tectonic background, i...s Western Yunnan is located at the boundary of collision or underthrusting zone of Eurasian plate and is influenced by many times tectonic movements. With very complex geological environment and tectonic background, it is one of the seismically active areas. In the paper, the teleseismic records were selected from 16 national, local and mo-bile stations, including 4 very-wide-band mobile stations of PASSCAL. And nearly 2 000 receiver functions were extracted. Two measuring lines are 650 km and 450 km, respectively and across some major tectonic units in Western Yunnan. It is indicated that Nujiang might be a seam characterized by underthrusting. The western and eastern boundaries of Sichuan-Yunnan rhombus block, i.e., Honghe and Xiaojiang faults, might be an erection seam or collision belt. Panxi tectonic zone still has the characteristics of continental rift valley, that is, the surface is hollow and the upper mantle is upwarping. The tectonic situation in Western Yunnan is of certain regulation with the interlacing distribution of orogenic zone and seam. The crustal thickness decreases gradually from the north to the south and the S wave velocity is globally lower here.展开更多
Using density functional methods,some properties were studied such as the energies and compositions of frontier molecular orbitals and the atomic charges,which are related to the reactive behavior of thioureas contain...Using density functional methods,some properties were studied such as the energies and compositions of frontier molecular orbitals and the atomic charges,which are related to the reactive behavior of thioureas containing different N-substituent groupings.The calculation results indicate that the N-substituent groupings have significant effect on the flotation performance of thiourea collectors.The order of electron-donating ability is N-propyl-N'-benzyl-thiourea(PBZYTU)>N-propyl-N'-ethyl-thiourea (PETU)>N-propyl-N'-allyl-thiourea(PALTU)>>N-propyl-N'-acetyl-thiourea(PACTU)>N-propyl-N'-ethoxycarbonyl-thiourea (PECTU)>N-propyl-N'-benzoyl-thiourea(PBZOYTU),and the order of feedback-electron-accepting ability is PBZOYTU> PACTU>PECTU>>PALTU>PETU>PBZYTU.This implies that PBZOYTU,PACTU or PECTU can react with copper atoms having(t2g) 6 (eg) 3Cu(II)or t 6e 4Cu(I)configuration on the surfaces of copper sulfide minerals through normal covalent bond and back donation covalent bond,and exhibit excellently collecting performance for copper sulfide minerals.These are consistent with the experimental data reported in the literatures.展开更多
Based on S-rough sets（singular rough sets）, this paper presents function S-rough sets （function singular rough sets）and its mathematical structures and features. Function S-rough sets has two forms： function one ...Based on S-rough sets（singular rough sets）, this paper presents function S-rough sets （function singular rough sets）and its mathematical structures and features. Function S-rough sets has two forms： function one direction S-rough sets （function one direction singular rough sets） and function two direction S-rough sets （function two direction singular rough sets）. This paper advances the relationship theorem of function S-rough sets and S-rough sets. Function S-rough sets is the general form of S-rough sets, and S-rough sets is the special ease of function S-rough sets. In this paper, applications of function S-rough sets in rough law mining-discovery of system are given. Function S-rough sets is a new research direction of rough sets and rough system.展开更多
Function S-rough sets （function singular rough sets） is defined on a -function equivalence class [u]. Function S-rough sets is the extension form of S-rough sets. By using the function S-rough sets, this paper gives...Function S-rough sets （function singular rough sets） is defined on a -function equivalence class [u]. Function S-rough sets is the extension form of S-rough sets. By using the function S-rough sets, this paper gives rough law generation model of a-function equivalence class, discussion on law mining and law discovery in systems, and application of law mining and law discovery in communication system. Function S-rough sets is a new theory and method in law mining research.展开更多
Analyzing the function of gene sets is a critical step in interpreting the results of high-throughput experiments in systems biology. A variety of enrichment analysis tools have been developed in recent years, but mos...Analyzing the function of gene sets is a critical step in interpreting the results of high-throughput experiments in systems biology. A variety of enrichment analysis tools have been developed in recent years, but most output a long list of significantly enriched terms that are often redundant, making it difficult to extract the most meaningful functions. In this paper, we present GOMA, a novel enrichment analysis method based on the new concept of enriched functional Gene Ontology (GO) modules. With this method, we systematically revealed functional GO modules, i.e., groups of functionally similar GO terms, via an optimization model and then ranked them by enrichment scores. Our new method simplifies enrichment analysis results by reducing redundancy, thereby preventing inconsistent enrichment results among functionally similar terms and providing more biologically meaningful results.展开更多
The design of any antagonist or inhibitor for any enzyme requires the knowledge of structure- function relationship of the protein and the optimum conformational states for maximum and minimum activities. Furthermore,...The design of any antagonist or inhibitor for any enzyme requires the knowledge of structure- function relationship of the protein and the optimum conformational states for maximum and minimum activities. Furthermore, designing of the inhibitors or drugs against an enzyme becomes easier if there is information available about various well characterized intermediate conformation of the molecule. In vivo folding pathway of any recombinant protein is an important parameter for understanding its ability to fold by itself inside the cell, which always dictates the downstream processing for the purification. In the present manuscript we have discussed about the in vivo and in vitro folding, and structure-function relationship of Dihydrofolate reductase enzyme. This is an important enzyme involved in the cell growth and hence inhibition or inactivation of the enzyme may reduce the cell growth. It was observed that the equilibrium unfolding transition of DHFR proceeds through the formation of intermediates having higher exposed surface hydrophobicity, unchanged enzymatic activity and minimum changes in the secondary structural elements. Because of enhanced surface hydrophobicity, and unchanged enzymatic activity, these intermediates could be a nice target for designing drugs against DHFR.展开更多
s Western Yunnan is located at the boundary of collision or underthrusting zone of Eurasian plate and is influenced by many times tectonic movements. With very complex geological environment and tectonic background, i...s Western Yunnan is located at the boundary of collision or underthrusting zone of Eurasian plate and is influenced by many times tectonic movements. With very complex geological environment and tectonic background, it is one of the seismically active areas. In the paper, the teleseismic records were selected from 16 national, local and mo-bile stations, including 4 very-wide-band mobile stations of PASSCAL. And nearly 2 000 receiver functions were extracted. Two measuring lines are 650 km and 450 km, respectively and across some major tectonic units in Western Yunnan. It is indicated that Nujiang might be a seam characterized by underthrusting. The western and eastern boundaries of Sichuan-Yunnan rhombus block, i.e., Honghe and Xiaojiang faults, might be an erection seam or collision belt. Panxi tectonic zone still has the characteristics of continental rift valley, that is, the surface is hollow and the upper mantle is upwarping. The tectonic situation in Western Yunnan is of certain regulation with the interlacing distribution of orogenic zone and seam. The crustal thickness decreases gradually from the north to the south and the S wave velocity is globally lower here.展开更多
Optimized calculation of 35 dialkyl phenyl phosphate compounds （OPs） was carded out at the B3LYP/6-31G^＊ level in Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, ...Optimized calculation of 35 dialkyl phenyl phosphate compounds （OPs） was carded out at the B3LYP/6-31G^＊ level in Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting n-octanol/water partition coefficients （lgKow） of OPs. The new model achieved in this work contains three variables, i.e., molecular volume （Vm）, dipole moment of the molecules （μ） and enthalpy （H^0）. For this model, R^2 = 0.9167 and SD = 0.31 at large t values. In addition, the variation inflation factors （VIF） of variables are all close to 1.0, suggesting high accuracy of the predicting model. And the results of cross-validation test （q^2 = 0.8993） and method validation also showed the model of this study exhibited optimum stability and better predictive power than that from semi-empirical method. The model achieved can be used to predict IgKow of congeneric compounds.展开更多
Density functional theory（DFT）-B3LYP level with the 6-311G＊＊（d,p） basis set was used to calculate a set of molecular quantum chemical descriptors of 12 chloroanilines. Quantitative structure-activity relationshi...Density functional theory（DFT）-B3LYP level with the 6-311G＊＊（d,p） basis set was used to calculate a set of molecular quantum chemical descriptors of 12 chloroanilines. Quantitative structure-activity relationship（QSAR） models of the bioconcentration factors（BCF） of the anilines in fish were established using some of the following calculated descriptors： EHOMO, ENHOMO, ELUMO, ENLUMO, ΔE1（= ELUMO- EHOMO）, ΔE2（= ENLUMO- ENHOMO）, dipole moment（μ）, molecular volume（V）, vibrational energy of 0 K（Ev）, thermodynamic energy（E）, heat capacity（Cv）, entropy（Sm） and the charge of benzene ring（Qph）. Using the variable selection and leaps-and-bounds regression, the quantum chemical descriptors derived directly from the molecular structures were employed to develop a linear QSAR model between the bioconcentration factors（BCF） and two descriptors（Sm, ENHOMO） of 12 chloroanilines. Statistically, the most significant one is a two-parameter linear equation with the correlation coefficient（R^2） of 0.981 and cross-validated correlation coefficient（Rcv^2） of 0.967. The established QSAR model has good stability and predictability based on the results from Rcv2 of leave-one-out cross-validation, AIC, FIT and tα/2. The quantum chemical analyses were performed from two aspects of frontier molecular orbital and entropy. The results show that two structural describers are crucial to the bioconcentration activity of chloroanilines.展开更多
Endorphins are the body's natural opioids that are created and released by the central nervous system, hypothalamus and pituitary gland. Endorphins have a reputation for pain reduction, enhancing excitement or sat...Endorphins are the body's natural opioids that are created and released by the central nervous system, hypothalamus and pituitary gland. Endorphins have a reputation for pain reduction, enhancing excitement or satisfaction, boosting confidence, enabling control of emotions and generating feelings of euphoria, and are involved in the natural reward cycle. There is also evidence in the literature suggesting the role of endorphins in sexuality(including sexual function and sexual behaviours), as they may regulate the release of sex hormones, prolactin and growth hormone, which are involved in sexual function and love. Endogenous oxytocin is another intrinsic hormone whose role in inducing labour contractions, the delivery of the baby and stimulating lactation has been well studied. However, the potential impact of endorphins and oxytocin on sexuality and romantic relationships is not well understood. This article reviews the research on endorphins and endogenous oxytocin and how they relate to human sexuality and romantic relationships. Some animal studies report the effect of endorphin and oxytocin on sex hormones and mating behaviours, but these findings have not been supported by research into human behaviour, indicating many gaps in knowledge relating to the association between these hormones and human sexuality.展开更多
The Intrinsic structural disorder (ISD) of native EWS and its fusion oncogenic proteins, including EWS/FliI, EWS/ATF1 and EWS/ZSG, was estimated by different Predictors. The ISD difference between the wild type and th...The Intrinsic structural disorder (ISD) of native EWS and its fusion oncogenic proteins, including EWS/FliI, EWS/ATF1 and EWS/ZSG, was estimated by different Predictors. The ISD difference between the wild type and the oncogenic fusions found in the CTD is due to the fusion partner, usually a transcription factor (TF). A disordered region was found in the sequence (AA 132 - 156) of the NTD (EAD) of EWS, consisting of the longest region free of Y motifs. The IQ domain (AA 258 - 280), a Y-free region, flanked by two Y-boxes, is also disordered by all used Predictors. The EWS functional regions RGG1, RGG2 and RGG3 are predominantly disordered. A strong dependence was found between the structure of EWS protein and its oncogenic fusions, and their estimated ISD. The oncogenic function of the fusions is related to a decreased ISD in the CTD, due to the fused TF. The Predictors shown that the different isoforms have similar profiles, shifted with some amino acids, due to the translocations. On the bases of the prediction results, an analysis was made of the EWS sequence and its functional regions with increased ISD to make a relationship sequence-disorder-function that could be helpful in the design of antitumor agents against the corresponding malignances.展开更多
文摘Hypoxanthine-guanine phosphoribosyltransferase （ HGPRT, EC 2.4.2.8） is a key enzyme of the purine salvage pathway, which allows recycling of purine bases into DNA and RNA. It is widely distributed in nature and has been studied both in prokaryotes and eukaryotes. In humans, a complete lack of HGPRT activity causes the Lesch-Nyhan syndrome, which is characterized by hyperuricaemia and neural disorders,
基金supported by the National Natural Science Foundation of China(Nos.22203027 and U22A20107)the Henan Province Science and Technology Attack Plan Project(No.242102230020)+6 种基金the Students Innovative Pilot Plan of Henan University(Nos.202510475004 and XJ2025182)“Grassland Talents”of Inner Mongolia Autonomous Region,Young Talents of Science and Technology in Universities of Inner Mongolia Autonomous Region(No.NJYT23030)Technology Breakthrough Engineering Hydrogen Energy Field“Unveiling and Leading”Project(No.2024KJTW0018)“Steed plan High level Talents”of Inner Mongolia University,Carbon neutralization research project(No.STZX202218)Inner Mongolia Autonomous Region Natural Science Foundation(No.2023MS02002)Guangdong Provincial Key Laboratory of Materials and Technologies for Energy Conversion(No.MATEC2024KF011)National Key R&D Program of China(No.2022YFA1205201).
文摘In recent years,the depletion risk of fossil fuels has driven increasing interest in renewable energy.Among various technologies,proton exchange membrane fuel cells(PEMFCs)stand out due to their fast startup and high power density.However,the commonly used Nafion membranes suffer from reduced proton conductivity under low humidity and high temperatures,limiting their practical application.Polyoxometalates(POMs),with their excellent proton conductivity and thermal stability,have emerged as promising alternatives.Yet,their high water solubility raises safety concerns,and their water-dependent conduction mechanisms and structure–function relationships remain insufficiently understood.These issues hinder the practical development of POM-based proton conductors.This paper presents a comprehensive review of the key properties and proton conduction mechanisms of POMs,with a particular focus on POM crystals and their composites exhibiting high proton conductivity.Representative studies are analyzed to elucidate design strategies,structure–function relationships,and recent research progress over the past five years.Finally,perspectives and recommendations are proposed to inform future research directions and promote practical applications in the field of proton-conducting materials.
文摘The study was planned with an objective to assess the level of antisperm antibodies (ASA) in the blood serum and seminal plasma of breeding cow bulls and their relationship with sperm function and fertility tests. ASA was analyzed in blood serum and seminal plasma by SpermMar test, Immuno peroxidase assay (IPA) and Enzyme linked immunoabsorbant assay (ELISA). In SpermMar test, about 54% bulls were with >40% IgG in blood serum against sperm surface antigens, whereas none of the bulls were with >10% IgG in seminal plasma. More than 20% and >10% IgA against sperm surface antigens were detected in the blood serum and seminal plasma of 65.8% and 37% bulls, respectively. Out of 26 bulls, seminal plasma of 21 bulls reacted with spermatozoa both in IPA and IgA latex particles and that of only 12 bulls reacted with IgG. In IPA, about 50% of the bulls had >40% ASA against head surface antigens, whereas, there were 23% bulls with >10% ASA in seminal plasma. Also ELISA indicated a higher antibody titre in blood serum (3200 - 6400) and seminal plasma (40 - 80) of 50% and 42% bulls, respectively. There were 11 bulls with low values of HOST/in vitro acrosome reaction/cervical mucus penetration assay and higher level of either serum or seminal plasma ASA. Our study revealed that a significant level of ASA in serum or seminal plasma may have effect on the fertility of bulls by affecting the sperm function.
基金State Key Basic Research Development and Programming Project of China (G1998040700).
文摘s Western Yunnan is located at the boundary of collision or underthrusting zone of Eurasian plate and is influenced by many times tectonic movements. With very complex geological environment and tectonic background, it is one of the seismically active areas. In the paper, the teleseismic records were selected from 16 national, local and mo-bile stations, including 4 very-wide-band mobile stations of PASSCAL. And nearly 2 000 receiver functions were extracted. Two measuring lines are 650 km and 450 km, respectively and across some major tectonic units in Western Yunnan. It is indicated that Nujiang might be a seam characterized by underthrusting. The western and eastern boundaries of Sichuan-Yunnan rhombus block, i.e., Honghe and Xiaojiang faults, might be an erection seam or collision belt. Panxi tectonic zone still has the characteristics of continental rift valley, that is, the surface is hollow and the upper mantle is upwarping. The tectonic situation in Western Yunnan is of certain regulation with the interlacing distribution of orogenic zone and seam. The crustal thickness decreases gradually from the north to the south and the S wave velocity is globally lower here.
基金Project(50604016)supported by the National Natural Science Foundation of ChinaProject(2007B52)supported by the Foundation for the Author of National Excellent Doctoral Dissertation of China+3 种基金Project(NCET-08-0568)supported by the Program for New Century Excellent Talents in Chinese UniversityProject(2007CB613602)supported by the National Basic Research Program of ChinaProject(2007AA06Z122)supported by the National High-tech Research and Development Program of ChinaProject(2007BAB22B01)supported by the National Science and Technology Support Project of China
文摘Using density functional methods,some properties were studied such as the energies and compositions of frontier molecular orbitals and the atomic charges,which are related to the reactive behavior of thioureas containing different N-substituent groupings.The calculation results indicate that the N-substituent groupings have significant effect on the flotation performance of thiourea collectors.The order of electron-donating ability is N-propyl-N'-benzyl-thiourea(PBZYTU)>N-propyl-N'-ethyl-thiourea (PETU)>N-propyl-N'-allyl-thiourea(PALTU)>>N-propyl-N'-acetyl-thiourea(PACTU)>N-propyl-N'-ethoxycarbonyl-thiourea (PECTU)>N-propyl-N'-benzoyl-thiourea(PBZOYTU),and the order of feedback-electron-accepting ability is PBZOYTU> PACTU>PECTU>>PALTU>PETU>PBZYTU.This implies that PBZOYTU,PACTU or PECTU can react with copper atoms having(t2g) 6 (eg) 3Cu(II)or t 6e 4Cu(I)configuration on the surfaces of copper sulfide minerals through normal covalent bond and back donation covalent bond,and exhibit excellently collecting performance for copper sulfide minerals.These are consistent with the experimental data reported in the literatures.
基金This project was surpported by the Natural Science Foundation of Shandong Province of China (Y2004A94)
文摘Based on S-rough sets（singular rough sets）, this paper presents function S-rough sets （function singular rough sets）and its mathematical structures and features. Function S-rough sets has two forms： function one direction S-rough sets （function one direction singular rough sets） and function two direction S-rough sets （function two direction singular rough sets）. This paper advances the relationship theorem of function S-rough sets and S-rough sets. Function S-rough sets is the general form of S-rough sets, and S-rough sets is the special ease of function S-rough sets. In this paper, applications of function S-rough sets in rough law mining-discovery of system are given. Function S-rough sets is a new research direction of rough sets and rough system.
基金This project was supported by Natural Science Foundation of Shandong Province of China (Y2004A04), Natural ScienceFoundation of Fujian of China (Z051049) and Education Foundation of Fujian of China (JA04268),.
文摘Function S-rough sets （function singular rough sets） is defined on a -function equivalence class [u]. Function S-rough sets is the extension form of S-rough sets. By using the function S-rough sets, this paper gives rough law generation model of a-function equivalence class, discussion on law mining and law discovery in systems, and application of law mining and law discovery in communication system. Function S-rough sets is a new theory and method in law mining research.
基金supported by grants from the National Natural Science Foundation of China(No.60970091, 61171007, 11131009)
文摘Analyzing the function of gene sets is a critical step in interpreting the results of high-throughput experiments in systems biology. A variety of enrichment analysis tools have been developed in recent years, but most output a long list of significantly enriched terms that are often redundant, making it difficult to extract the most meaningful functions. In this paper, we present GOMA, a novel enrichment analysis method based on the new concept of enriched functional Gene Ontology (GO) modules. With this method, we systematically revealed functional GO modules, i.e., groups of functionally similar GO terms, via an optimization model and then ranked them by enrichment scores. Our new method simplifies enrichment analysis results by reducing redundancy, thereby preventing inconsistent enrichment results among functionally similar terms and providing more biologically meaningful results.
文摘The design of any antagonist or inhibitor for any enzyme requires the knowledge of structure- function relationship of the protein and the optimum conformational states for maximum and minimum activities. Furthermore, designing of the inhibitors or drugs against an enzyme becomes easier if there is information available about various well characterized intermediate conformation of the molecule. In vivo folding pathway of any recombinant protein is an important parameter for understanding its ability to fold by itself inside the cell, which always dictates the downstream processing for the purification. In the present manuscript we have discussed about the in vivo and in vitro folding, and structure-function relationship of Dihydrofolate reductase enzyme. This is an important enzyme involved in the cell growth and hence inhibition or inactivation of the enzyme may reduce the cell growth. It was observed that the equilibrium unfolding transition of DHFR proceeds through the formation of intermediates having higher exposed surface hydrophobicity, unchanged enzymatic activity and minimum changes in the secondary structural elements. Because of enhanced surface hydrophobicity, and unchanged enzymatic activity, these intermediates could be a nice target for designing drugs against DHFR.
文摘s Western Yunnan is located at the boundary of collision or underthrusting zone of Eurasian plate and is influenced by many times tectonic movements. With very complex geological environment and tectonic background, it is one of the seismically active areas. In the paper, the teleseismic records were selected from 16 national, local and mo-bile stations, including 4 very-wide-band mobile stations of PASSCAL. And nearly 2 000 receiver functions were extracted. Two measuring lines are 650 km and 450 km, respectively and across some major tectonic units in Western Yunnan. It is indicated that Nujiang might be a seam characterized by underthrusting. The western and eastern boundaries of Sichuan-Yunnan rhombus block, i.e., Honghe and Xiaojiang faults, might be an erection seam or collision belt. Panxi tectonic zone still has the characteristics of continental rift valley, that is, the surface is hollow and the upper mantle is upwarping. The tectonic situation in Western Yunnan is of certain regulation with the interlacing distribution of orogenic zone and seam. The crustal thickness decreases gradually from the north to the south and the S wave velocity is globally lower here.
基金the State Science Foundation of China (No. 20477018)
文摘Optimized calculation of 35 dialkyl phenyl phosphate compounds （OPs） was carded out at the B3LYP/6-31G^＊ level in Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting n-octanol/water partition coefficients （lgKow） of OPs. The new model achieved in this work contains three variables, i.e., molecular volume （Vm）, dipole moment of the molecules （μ） and enthalpy （H^0）. For this model, R^2 = 0.9167 and SD = 0.31 at large t values. In addition, the variation inflation factors （VIF） of variables are all close to 1.0, suggesting high accuracy of the predicting model. And the results of cross-validation test （q^2 = 0.8993） and method validation also showed the model of this study exhibited optimum stability and better predictive power than that from semi-empirical method. The model achieved can be used to predict IgKow of congeneric compounds.
基金co-financed by the National Natural Science Foundation of China(21075138)special fund of State Key Joint Laboratory of Environment Simulation and Pollution Control(13K02ESPCT)
文摘Density functional theory（DFT）-B3LYP level with the 6-311G＊＊（d,p） basis set was used to calculate a set of molecular quantum chemical descriptors of 12 chloroanilines. Quantitative structure-activity relationship（QSAR） models of the bioconcentration factors（BCF） of the anilines in fish were established using some of the following calculated descriptors： EHOMO, ENHOMO, ELUMO, ENLUMO, ΔE1（= ELUMO- EHOMO）, ΔE2（= ENLUMO- ENHOMO）, dipole moment（μ）, molecular volume（V）, vibrational energy of 0 K（Ev）, thermodynamic energy（E）, heat capacity（Cv）, entropy（Sm） and the charge of benzene ring（Qph）. Using the variable selection and leaps-and-bounds regression, the quantum chemical descriptors derived directly from the molecular structures were employed to develop a linear QSAR model between the bioconcentration factors（BCF） and two descriptors（Sm, ENHOMO） of 12 chloroanilines. Statistically, the most significant one is a two-parameter linear equation with the correlation coefficient（R^2） of 0.981 and cross-validated correlation coefficient（Rcv^2） of 0.967. The established QSAR model has good stability and predictability based on the results from Rcv2 of leave-one-out cross-validation, AIC, FIT and tα/2. The quantum chemical analyses were performed from two aspects of frontier molecular orbital and entropy. The results show that two structural describers are crucial to the bioconcentration activity of chloroanilines.
文摘Endorphins are the body's natural opioids that are created and released by the central nervous system, hypothalamus and pituitary gland. Endorphins have a reputation for pain reduction, enhancing excitement or satisfaction, boosting confidence, enabling control of emotions and generating feelings of euphoria, and are involved in the natural reward cycle. There is also evidence in the literature suggesting the role of endorphins in sexuality(including sexual function and sexual behaviours), as they may regulate the release of sex hormones, prolactin and growth hormone, which are involved in sexual function and love. Endogenous oxytocin is another intrinsic hormone whose role in inducing labour contractions, the delivery of the baby and stimulating lactation has been well studied. However, the potential impact of endorphins and oxytocin on sexuality and romantic relationships is not well understood. This article reviews the research on endorphins and endogenous oxytocin and how they relate to human sexuality and romantic relationships. Some animal studies report the effect of endorphin and oxytocin on sex hormones and mating behaviours, but these findings have not been supported by research into human behaviour, indicating many gaps in knowledge relating to the association between these hormones and human sexuality.
文摘The Intrinsic structural disorder (ISD) of native EWS and its fusion oncogenic proteins, including EWS/FliI, EWS/ATF1 and EWS/ZSG, was estimated by different Predictors. The ISD difference between the wild type and the oncogenic fusions found in the CTD is due to the fusion partner, usually a transcription factor (TF). A disordered region was found in the sequence (AA 132 - 156) of the NTD (EAD) of EWS, consisting of the longest region free of Y motifs. The IQ domain (AA 258 - 280), a Y-free region, flanked by two Y-boxes, is also disordered by all used Predictors. The EWS functional regions RGG1, RGG2 and RGG3 are predominantly disordered. A strong dependence was found between the structure of EWS protein and its oncogenic fusions, and their estimated ISD. The oncogenic function of the fusions is related to a decreased ISD in the CTD, due to the fused TF. The Predictors shown that the different isoforms have similar profiles, shifted with some amino acids, due to the translocations. On the bases of the prediction results, an analysis was made of the EWS sequence and its functional regions with increased ISD to make a relationship sequence-disorder-function that could be helpful in the design of antitumor agents against the corresponding malignances.
