The enamines, iminium ions, and oxazolidinones are thought to be the key intermediates in the proline-catalyzed reactions of aldehydes or ketones, but there is an extensive contro- versy about their roles. Here, the c...The enamines, iminium ions, and oxazolidinones are thought to be the key intermediates in the proline-catalyzed reactions of aldehydes or ketones, but there is an extensive contro- versy about their roles. Here, the corresponding transition states connecting any two of the three kinds of species are located at the wB97XD/6-311++G** level of theory. The calcula- tions demonstrate that the oxazolidinones are the predominant species in both the gas phase and solvents; there exists tautomeric equilibrium among these species and the equilibriums are controlled by the employed solvents and temperature in the reaction. These results demonstrate that the concentration and role of the mentioned species are controlled by the employed solvent and temperature. A new reaction pathway is presented herein for the trans- formation between iminium ions and oxazolidinones through iminium ion-water complex and oxazolidinone-water complex. The calculations demonstrate that the rate-limiting step in proline-catalyzed Mannich reaction between acetaldehyde/keteones and N-Boc imines is the formation of the C-C bond rather than the intermediates tautomerization. These calculations rationalize the available experimental observations and can be valuable in optimizing the experimental conditions of asymmetric organic-catalyzed reactions of aldehydes or ketones.展开更多
Molecular dynamics simulations on octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) at 303-383 K and atmospheric pressure are carried out under NPT ensemble and COMPASS force field, the equilibrium structures a...Molecular dynamics simulations on octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) at 303-383 K and atmospheric pressure are carried out under NPT ensemble and COMPASS force field, the equilibrium structures at elevated temperatures were obtained and showed that the stacking style of molecules don't change. The coefficient of thermal expansion (CTE) values were calculated by linear fitting method. The results show that the CTE values are close to the experimental results and show anisotropy. The total energies of HMX cells with separately increasing expansion rates (100%-105%) along each crystallographic axis was calculated by periodic density functional theory method, the results of the energy change rates are anisotropic, and the correlation equations of energy change-CTE values are established. Thus the hypostasis of the anisotropy of HMX crystal's thermal expansion, the determinate molecular packing style, is elucidated.展开更多
The binding energy spectra and electron momentum distributions for the outer valence molecular orbitals of gaseous 2-fluoroethanol have been measured by the non-coplanar asym- metric (e, 2e) spectrometer at impact e...The binding energy spectra and electron momentum distributions for the outer valence molecular orbitals of gaseous 2-fluoroethanol have been measured by the non-coplanar asym- metric (e, 2e) spectrometer at impact energy of 2.5 keV plus binding energy. The quantitative calculations of the ionization energies and the relevant molecular orbitals have been carried out by using the outer-valence Green's function method and the density functional theory with B3LYP hybrid functional. The observed ionization bands in binding energy spectra, as well as the previous photoelectron spectrum which was not assigned, have been assigned for the first time through the comparison between experiment and theory. In general, the the- oretical electron momentum distributions calculated by B3LYP method with aug-cc-pVTZ basis set are in line with the experimental ones when taking into account the Boltzmann- weighted thermo-statistical abundances of five conformers of 2-fluoroethanol.展开更多
The first fluorine-substituted hexabenzocoronene has been synthesized and its electronic structure and optical properties have been reported [Q. Zhang, et al., Org. Lett. 7 (2005) 5019]. In this letter, the electron...The first fluorine-substituted hexabenzocoronene has been synthesized and its electronic structure and optical properties have been reported [Q. Zhang, et al., Org. Lett. 7 (2005) 5019]. In this letter, the electronic structure and excited state properties of the fluorine-substituted hexabenzocoronene are studied with quantum chemistry method as well as the transition and the charge difference densities. The transition densities show the orientations and strength of the dipole moments and the charge difference densities reveal the orientation and results of the intramolecular charge transfer. The calculated transition energies and oscillator strengths are consistent with the experimental data, and the theoretical results of transition and charge difference densities are valuable to understanding the excited state properties of the fluorine-substituted hexabenzocoronene.展开更多
A systematic study on the structures and electronic properties of copper clusters has been performed using the density functional theory. In the calculation, there are many isomers near the ground state for small copp...A systematic study on the structures and electronic properties of copper clusters has been performed using the density functional theory. In the calculation, there are many isomers near the ground state for small copper clusters. Our results show that the three-dimensional isomers of copper clusters start from Cu7 cluster and then show a tendency to form more compact structures. The results of the formation energy and the second derivative of binding energy with duster size show that besides N = 8, N =11 is also a magic number. Furthermore, it is the first time to find that the ground state of 11-atom clusters is a biplanar structure as same as the 13-atom cluster. The clear odd-even alternation as cluster size for the formation energy indicates the stability of electronic close shell existed in the range studied.展开更多
The estimation of gear selectivity is a critical issue in fishery stock assessment and management.Several methods have been developed for estimating gillnet selectivity,but they all have their limitations,such as inap...The estimation of gear selectivity is a critical issue in fishery stock assessment and management.Several methods have been developed for estimating gillnet selectivity,but they all have their limitations,such as inappropriate objective function in data fitting,lack of unique estimates due to the difficulty in finding global minima in minimization,biased estimates due to outliers,and estimations of selectivity being influenced by the predetermined selectivity functions.In this study,we develop a new algorithm that can overcome the above-mentioned problems in estimating the gillnet selectivity.The proposed algorithms include minimizing the sum of squared vertical distances between two adjacent points and minimizing the weighted sum of squared vertical distances between two adjacent points in the presence of outliers.According to the estimated gillnet selectivity curve,the selectivity function can also be determined.This study suggests that the proposed algorithm is not sensitive to outliers in selectivity data and improves on the previous methods in estimating gillnet selectivity and relative population density of fish when a gillnet is used as a sampling tool.We suggest the proposed approach be used in estimating gillnet selectivity.展开更多
Thermoelectric properties of bulk and bilayer two-dimensional (2D) MoS2/MoSe2 het- erostructures are investigated using density functional theory in conjunction with semi- classical Boltzmann transport theory. It is...Thermoelectric properties of bulk and bilayer two-dimensional (2D) MoS2/MoSe2 het- erostructures are investigated using density functional theory in conjunction with semi- classical Boltzmann transport theory. It is predicted that the bulk 2D heterostructures could considerably enhance the thermoelectric properties as compared with the bulk MoSe2. The enhancement originates from the reduction in the band gap and the presence of interlayer van der Waals interactions. We therefore propose the 2D MoS2/MoSe2 heterostructures as a possible candidate material for thermoelectric applications.展开更多
Enhancing forest carbon(C) storage is recognized as one of the most economic and green approaches to offsetting anthropogenic CO_2 emissions. However, experimental evidence for C sequestration potential(C_(sp)) in Chi...Enhancing forest carbon(C) storage is recognized as one of the most economic and green approaches to offsetting anthropogenic CO_2 emissions. However, experimental evidence for C sequestration potential(C_(sp)) in China's forest ecosystems and its spatial patterns remain unclear, although a deep understanding is essential for policy-makers making decisions on reforestation. Here, we surveyed the literature from 2004 to 2014 to obtain C density data on forest ecosystems in China and used mature forests as a reference to explore C_(sp). The results showed that the C densities of vegetation and soil(0–100 cm) in China's forest ecosystems were about 69.23 Mg C/ha and 116.52 Mg C/ha, respectively. In mature forests, the C_(sp) of vegetation and soil are expected to increase to 129.26 Mg C/ha(87.1%) and 154.39 Mg C/ha(32.4%) in the coming decades, respectively. Moreover, the potential increase of C storage in vegetation(10.81 Pg C) is estimated at approximately twice that of soil(5.01 Pg C). Higher C_(sp) may occur in the subtropical humid regions and policy-makers should pay particular attention to the development of new reforestation strategies for these areas. In addition to soil nutrients and environment, climate was an important factor influencing the spatial patterns of C density in forest ecosystems in China. Interestingly, climate influenced the spatial patterns of vegetation and soil C density via different routes, having a positive effect on vegetation C density and a negative effect on soil C density. This estimation of the potential for increasing forest C storage provided new insights into the vital roles of China's forest ecosystems in future C sequestration. More importantly, our findings emphasize that climate constraints on forest C sequestration should be considered in reforestation strategies in China because the effects of climate were the opposite for spatial patterns of C density in vegetation and soil.Enhancing forest carbon(C) storage is recognized as one of the most economic and green approaches to offsetting anthropogenic CO2 emissions. However, experimental evidence for C sequestration potential(Csp) in China's forest ecosystems and its spatial patterns remain unclear, although a deep understanding is essential for policy-makers making decisions on reforestation. Here, we surveyed the literature from 2004 to 2014 to obtain C density data on forest ecosystems in China and used mature forests as a reference to explore Csp. The results showed that the C densities of vegetation and soil(0–100 cm) in China's forest ecosystems were about 69.23 Mg C/ha and 116.52 Mg C/ha, respectively. In mature forests, the Csp of vegetation and soil are expected to increase to 129.26 Mg C/ha(87.1%) and 154.39 Mg C/ha(32.4%) in the coming decades, respectively. Moreover, the potential increase of C storage in vegetation(10.81 Pg C) is estimated at approximately twice that of soil(5.01 Pg C). Higher Csp may occur in the subtropical humid regions and policy-makers should pay particular attention to the development of new reforestation strategies for these areas. In addition to soil nutrients and environment, climate was an important factor influencing the spatial patterns of C density in forest ecosystems in China. Interestingly, climate influenced the spatial patterns of vegetation and soil C density via different routes, having a positive effect on vegetation C density and a negative effect on soil C density. This estimation of the potential for increasing forest C storage provided new insights into the vital roles of China's forest ecosystems in future C sequestration. More importantly, our findings emphasize that climate constraints on forest C sequestration should be considered in reforestation strategies in China because the effects of climate were the opposite for spatial patterns of C density in vegetation and soil.展开更多
Aim To study the effect of Isorhapontigenin (Iso) on copper-mediatedperoxidation of human low-density lipoprotein (LDL) and on the toxicity of oxidized LDL (ox-LDL) tomouse macrophages in vitro. Methods Human LDL from...Aim To study the effect of Isorhapontigenin (Iso) on copper-mediatedperoxidation of human low-density lipoprotein (LDL) and on the toxicity of oxidized LDL (ox-LDL) tomouse macrophages in vitro. Methods Human LDL from sera df normal lipidemic donors was separated bysequential ultracentrifugation. The separated human IDL 1 mg·mL^(-1) in phosphate buffer saline, pH7.4, was incubated with cupric sulfate (10 μmol·L^(-1) ) at 37℃ for 10 h in the presence orabsence of various concentrations of Iso. Malondialdehyde (MDA) formation, vitamin E consumption,electrophoretic mobility of LDL, mitochondria] membrane potential of mouse peritoneal macrophages,phagocytosis of neutral red, and release of nitric oxide (NO) from macrophages were determined byvarious methods. Results Iso 1 - 100 μmol·L^(-1) significantly inhibited the increase of MDAformation, vitamin E consumption and electrophoretic mobility of LDL induced by Cu^(2+) in aconcentration-dependent manner. The injury of the mitochondrial membrane potential of mouseperitoneal macrophages due to incubation with ox-LDL (0.1 mg·mL^(-1)) at 37℃ for 12 h was markedlyprotected by 10 μmol·L^(-1) Iso. After pretreat-ment of the macrophages with 10 μmol · L^(-1)of Iso and then exposure to ox-LDL for 4 h, the reduction of phagocytosis of neutral red and releaseof NO in response to lipopolysaccharide (IPS) stimulation were significantly prevented. ConclusionIso has protective action against Cu^(2+) - mediated LDL peroxidation and ox-LDL induced toxicity tomacrophages in vitro.展开更多
The clinical decision to control risk factors for cardiovascular disease (CVD) in the elderly takes the followings into consideration: (1) the elderly life expectancy; (2) the elderly biological age and functio...The clinical decision to control risk factors for cardiovascular disease (CVD) in the elderly takes the followings into consideration: (1) the elderly life expectancy; (2) the elderly biological age and functional capacity; (3) the role of cardiovascular disease in the elderly group; (4) the prevalence of risk factors in the elderly; and (5) The effectiveness of treatment of risk factors in the elderly. A large number of studies showed the efficacy of secondary and primary prevention of dyslipidemia in the elderly. However, the only trial that included patients over 80 years was the Heart Protection Study (HPS). Statins are considered the first line therapy for lowering low-density lipoprotein cholesterol (LDL-C). Because lifestyle changes are very difficult to achieve, doctors in general tend to prescribe many drugs to control cardiovascular risk factors. However, healthy food consumption remains a cornerstone in primary and secondary cardiovascular prevention and should be implemented by everyone.展开更多
For anomaly detection,anomalies existing in the background will affect the detection performance.Accordingly,a background refinement method based on the local density is proposed to remove the anomalies from thebackgr...For anomaly detection,anomalies existing in the background will affect the detection performance.Accordingly,a background refinement method based on the local density is proposed to remove the anomalies from thebackground.In this work,the local density is measured by its spectral neighbors through a certain radius which is obtained by calculating the mean median of the distance matrix.Further,a two-step segmentation strategy is designed.The first segmentation step divides the original background into two subsets,a large subset composed by background pixels and a small subset containing both background pixels and anomalies.The second segmentation step employing Otsu method with an aim to obtain a discrimination threshold is conducted on the small subset.Then the pixels whose local densities are lower than the threshold are removed.Finally,to validate the effectiveness of the proposed method,it combines Reed-Xiaoli detector and collaborative-representation-based detector to detect anomalies.Experiments are conducted on two real hyperspectral datasets.Results show that the proposed method achieves better detection performance.展开更多
The molecular structures of indazole and 3-halogeno-indazole tautomers were calculated by the B3LYP method at the 6-311G^** level, both in the gaseous and aqueous phases, with full geometry optimization. The geometr...The molecular structures of indazole and 3-halogeno-indazole tautomers were calculated by the B3LYP method at the 6-311G^** level, both in the gaseous and aqueous phases, with full geometry optimization. The geometry and electronic structure of the tautomers of indazole, 3-halogeno-indazole and their transition states were obtained. The Onsager solvate theory model was employed for the aqueous solution calculations. The results of the calculation indicated that the N1-H form of the studied molecule is more stable than that of the N2-H form. The influences of the different 3-halogeno and solvent effects on the geometry, energy, charge and activation energy were discussed. The reaction mechanism of the tautomerization of indazole and 3-halogeno-indazole was also studied and a three-membered cyclic transition state of the tautomer reaction has been obtained.展开更多
Although there are diverse bond features of Ti and O atoms,so far only several isomers have been reported for each(TiO_(2))n cluster.Instead of the widely used global optimization,in this work,we search for the low-ly...Although there are diverse bond features of Ti and O atoms,so far only several isomers have been reported for each(TiO_(2))n cluster.Instead of the widely used global optimization,in this work,we search for the low-lying isomers of(TiO_(2))_(n)(n=2-8)clusters with up to 10000 random sampling initial structures.These structures were optimized by the PM6 method,followed by density functional theory calculations.With this strategy,we have located many more low-lying isomers than thosereported previously.The number of isomers increases dramatically with the size of the cluster,and about 50 isomers were found for(TiO_(2))_(7) and(TiO_(2))_(8) with the energy within 30 kcal/mol.Furthermore,new lowest isomers have been located for(TiO_(2))_(5) and(TiO_(2))_(8),and isomers with three terminal oxygen atoms,five coordinated oxygen atoms as well as six coordinated titanium atoms have been located.Our work highlights the diverse structural features and a large number of isomers of small TiO_(2) clusters.展开更多
文摘The enamines, iminium ions, and oxazolidinones are thought to be the key intermediates in the proline-catalyzed reactions of aldehydes or ketones, but there is an extensive contro- versy about their roles. Here, the corresponding transition states connecting any two of the three kinds of species are located at the wB97XD/6-311++G** level of theory. The calcula- tions demonstrate that the oxazolidinones are the predominant species in both the gas phase and solvents; there exists tautomeric equilibrium among these species and the equilibriums are controlled by the employed solvents and temperature in the reaction. These results demonstrate that the concentration and role of the mentioned species are controlled by the employed solvent and temperature. A new reaction pathway is presented herein for the trans- formation between iminium ions and oxazolidinones through iminium ion-water complex and oxazolidinone-water complex. The calculations demonstrate that the rate-limiting step in proline-catalyzed Mannich reaction between acetaldehyde/keteones and N-Boc imines is the formation of the C-C bond rather than the intermediates tautomerization. These calculations rationalize the available experimental observations and can be valuable in optimizing the experimental conditions of asymmetric organic-catalyzed reactions of aldehydes or ketones.
文摘Molecular dynamics simulations on octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) at 303-383 K and atmospheric pressure are carried out under NPT ensemble and COMPASS force field, the equilibrium structures at elevated temperatures were obtained and showed that the stacking style of molecules don't change. The coefficient of thermal expansion (CTE) values were calculated by linear fitting method. The results show that the CTE values are close to the experimental results and show anisotropy. The total energies of HMX cells with separately increasing expansion rates (100%-105%) along each crystallographic axis was calculated by periodic density functional theory method, the results of the energy change rates are anisotropic, and the correlation equations of energy change-CTE values are established. Thus the hypostasis of the anisotropy of HMX crystal's thermal expansion, the determinate molecular packing style, is elucidated.
基金This work was supported by the National Basic Research Program of China (No.2010CB923301) and the National Natural Science Foundation of China (No.11327404, No.20973160, No.10904136). The au- thors also gratefully acknowledge Professor C. E. Brion from the University of British Columbia (UBC) in Canada for giving us the HEMS programs.
文摘The binding energy spectra and electron momentum distributions for the outer valence molecular orbitals of gaseous 2-fluoroethanol have been measured by the non-coplanar asym- metric (e, 2e) spectrometer at impact energy of 2.5 keV plus binding energy. The quantitative calculations of the ionization energies and the relevant molecular orbitals have been carried out by using the outer-valence Green's function method and the density functional theory with B3LYP hybrid functional. The observed ionization bands in binding energy spectra, as well as the previous photoelectron spectrum which was not assigned, have been assigned for the first time through the comparison between experiment and theory. In general, the the- oretical electron momentum distributions calculated by B3LYP method with aug-cc-pVTZ basis set are in line with the experimental ones when taking into account the Boltzmann- weighted thermo-statistical abundances of five conformers of 2-fluoroethanol.
基金The project supported by National Natural Science Foundation of China under Grant No. 10374040. The authors thank Dr. Meng-Tao Sun (Department of Chemical Physics, Lund University, Sweden) for stimulating discussions.
文摘The first fluorine-substituted hexabenzocoronene has been synthesized and its electronic structure and optical properties have been reported [Q. Zhang, et al., Org. Lett. 7 (2005) 5019]. In this letter, the electronic structure and excited state properties of the fluorine-substituted hexabenzocoronene are studied with quantum chemistry method as well as the transition and the charge difference densities. The transition densities show the orientations and strength of the dipole moments and the charge difference densities reveal the orientation and results of the intramolecular charge transfer. The calculated transition energies and oscillator strengths are consistent with the experimental data, and the theoretical results of transition and charge difference densities are valuable to understanding the excited state properties of the fluorine-substituted hexabenzocoronene.
文摘A systematic study on the structures and electronic properties of copper clusters has been performed using the density functional theory. In the calculation, there are many isomers near the ground state for small copper clusters. Our results show that the three-dimensional isomers of copper clusters start from Cu7 cluster and then show a tendency to form more compact structures. The results of the formation energy and the second derivative of binding energy with duster size show that besides N = 8, N =11 is also a magic number. Furthermore, it is the first time to find that the ground state of 11-atom clusters is a biplanar structure as same as the 13-atom cluster. The clear odd-even alternation as cluster size for the formation energy indicates the stability of electronic close shell existed in the range studied.
基金Supported by National Key Technology R&D Program of China(No.2006BAD09A05)
文摘The estimation of gear selectivity is a critical issue in fishery stock assessment and management.Several methods have been developed for estimating gillnet selectivity,but they all have their limitations,such as inappropriate objective function in data fitting,lack of unique estimates due to the difficulty in finding global minima in minimization,biased estimates due to outliers,and estimations of selectivity being influenced by the predetermined selectivity functions.In this study,we develop a new algorithm that can overcome the above-mentioned problems in estimating the gillnet selectivity.The proposed algorithms include minimizing the sum of squared vertical distances between two adjacent points and minimizing the weighted sum of squared vertical distances between two adjacent points in the presence of outliers.According to the estimated gillnet selectivity curve,the selectivity function can also be determined.This study suggests that the proposed algorithm is not sensitive to outliers in selectivity data and improves on the previous methods in estimating gillnet selectivity and relative population density of fish when a gillnet is used as a sampling tool.We suggest the proposed approach be used in estimating gillnet selectivity.
文摘Thermoelectric properties of bulk and bilayer two-dimensional (2D) MoS2/MoSe2 het- erostructures are investigated using density functional theory in conjunction with semi- classical Boltzmann transport theory. It is predicted that the bulk 2D heterostructures could considerably enhance the thermoelectric properties as compared with the bulk MoSe2. The enhancement originates from the reduction in the band gap and the presence of interlayer van der Waals interactions. We therefore propose the 2D MoS2/MoSe2 heterostructures as a possible candidate material for thermoelectric applications.
基金Under the auspices of National Natural Science Foundation of China(No.31290221,41571130043,31570471)Chinese Academy of Sciences Strategic Priority Research Program(No.XDA05050702)+1 种基金Program for Kezhen Distinguished Talents in Institute of Geographic Sciences and Natural Resources Research of Chinese Academy of Sciences(No.2013RC102)Program of Youth Innovation Promotion Association of Chinese Academy of Sciences
文摘Enhancing forest carbon(C) storage is recognized as one of the most economic and green approaches to offsetting anthropogenic CO_2 emissions. However, experimental evidence for C sequestration potential(C_(sp)) in China's forest ecosystems and its spatial patterns remain unclear, although a deep understanding is essential for policy-makers making decisions on reforestation. Here, we surveyed the literature from 2004 to 2014 to obtain C density data on forest ecosystems in China and used mature forests as a reference to explore C_(sp). The results showed that the C densities of vegetation and soil(0–100 cm) in China's forest ecosystems were about 69.23 Mg C/ha and 116.52 Mg C/ha, respectively. In mature forests, the C_(sp) of vegetation and soil are expected to increase to 129.26 Mg C/ha(87.1%) and 154.39 Mg C/ha(32.4%) in the coming decades, respectively. Moreover, the potential increase of C storage in vegetation(10.81 Pg C) is estimated at approximately twice that of soil(5.01 Pg C). Higher C_(sp) may occur in the subtropical humid regions and policy-makers should pay particular attention to the development of new reforestation strategies for these areas. In addition to soil nutrients and environment, climate was an important factor influencing the spatial patterns of C density in forest ecosystems in China. Interestingly, climate influenced the spatial patterns of vegetation and soil C density via different routes, having a positive effect on vegetation C density and a negative effect on soil C density. This estimation of the potential for increasing forest C storage provided new insights into the vital roles of China's forest ecosystems in future C sequestration. More importantly, our findings emphasize that climate constraints on forest C sequestration should be considered in reforestation strategies in China because the effects of climate were the opposite for spatial patterns of C density in vegetation and soil.Enhancing forest carbon(C) storage is recognized as one of the most economic and green approaches to offsetting anthropogenic CO2 emissions. However, experimental evidence for C sequestration potential(Csp) in China's forest ecosystems and its spatial patterns remain unclear, although a deep understanding is essential for policy-makers making decisions on reforestation. Here, we surveyed the literature from 2004 to 2014 to obtain C density data on forest ecosystems in China and used mature forests as a reference to explore Csp. The results showed that the C densities of vegetation and soil(0–100 cm) in China's forest ecosystems were about 69.23 Mg C/ha and 116.52 Mg C/ha, respectively. In mature forests, the Csp of vegetation and soil are expected to increase to 129.26 Mg C/ha(87.1%) and 154.39 Mg C/ha(32.4%) in the coming decades, respectively. Moreover, the potential increase of C storage in vegetation(10.81 Pg C) is estimated at approximately twice that of soil(5.01 Pg C). Higher Csp may occur in the subtropical humid regions and policy-makers should pay particular attention to the development of new reforestation strategies for these areas. In addition to soil nutrients and environment, climate was an important factor influencing the spatial patterns of C density in forest ecosystems in China. Interestingly, climate influenced the spatial patterns of vegetation and soil C density via different routes, having a positive effect on vegetation C density and a negative effect on soil C density. This estimation of the potential for increasing forest C storage provided new insights into the vital roles of China's forest ecosystems in future C sequestration. More importantly, our findings emphasize that climate constraints on forest C sequestration should be considered in reforestation strategies in China because the effects of climate were the opposite for spatial patterns of C density in vegetation and soil.
文摘Aim To study the effect of Isorhapontigenin (Iso) on copper-mediatedperoxidation of human low-density lipoprotein (LDL) and on the toxicity of oxidized LDL (ox-LDL) tomouse macrophages in vitro. Methods Human LDL from sera df normal lipidemic donors was separated bysequential ultracentrifugation. The separated human IDL 1 mg·mL^(-1) in phosphate buffer saline, pH7.4, was incubated with cupric sulfate (10 μmol·L^(-1) ) at 37℃ for 10 h in the presence orabsence of various concentrations of Iso. Malondialdehyde (MDA) formation, vitamin E consumption,electrophoretic mobility of LDL, mitochondria] membrane potential of mouse peritoneal macrophages,phagocytosis of neutral red, and release of nitric oxide (NO) from macrophages were determined byvarious methods. Results Iso 1 - 100 μmol·L^(-1) significantly inhibited the increase of MDAformation, vitamin E consumption and electrophoretic mobility of LDL induced by Cu^(2+) in aconcentration-dependent manner. The injury of the mitochondrial membrane potential of mouseperitoneal macrophages due to incubation with ox-LDL (0.1 mg·mL^(-1)) at 37℃ for 12 h was markedlyprotected by 10 μmol·L^(-1) Iso. After pretreat-ment of the macrophages with 10 μmol · L^(-1)of Iso and then exposure to ox-LDL for 4 h, the reduction of phagocytosis of neutral red and releaseof NO in response to lipopolysaccharide (IPS) stimulation were significantly prevented. ConclusionIso has protective action against Cu^(2+) - mediated LDL peroxidation and ox-LDL induced toxicity tomacrophages in vitro.
文摘The clinical decision to control risk factors for cardiovascular disease (CVD) in the elderly takes the followings into consideration: (1) the elderly life expectancy; (2) the elderly biological age and functional capacity; (3) the role of cardiovascular disease in the elderly group; (4) the prevalence of risk factors in the elderly; and (5) The effectiveness of treatment of risk factors in the elderly. A large number of studies showed the efficacy of secondary and primary prevention of dyslipidemia in the elderly. However, the only trial that included patients over 80 years was the Heart Protection Study (HPS). Statins are considered the first line therapy for lowering low-density lipoprotein cholesterol (LDL-C). Because lifestyle changes are very difficult to achieve, doctors in general tend to prescribe many drugs to control cardiovascular risk factors. However, healthy food consumption remains a cornerstone in primary and secondary cardiovascular prevention and should be implemented by everyone.
基金Projects(61405041,61571145)supported by the National Natural Science Foundation of ChinaProject(ZD201216)supported by the Key Program of Heilongjiang Natural Science Foundation,China+1 种基金Project(RC2013XK009003)supported by Program Excellent Academic Leaders of Harbin,ChinaProject(HEUCF1508)supported by the Fundamental Research Funds for the Central Universities,China
文摘For anomaly detection,anomalies existing in the background will affect the detection performance.Accordingly,a background refinement method based on the local density is proposed to remove the anomalies from thebackground.In this work,the local density is measured by its spectral neighbors through a certain radius which is obtained by calculating the mean median of the distance matrix.Further,a two-step segmentation strategy is designed.The first segmentation step divides the original background into two subsets,a large subset composed by background pixels and a small subset containing both background pixels and anomalies.The second segmentation step employing Otsu method with an aim to obtain a discrimination threshold is conducted on the small subset.Then the pixels whose local densities are lower than the threshold are removed.Finally,to validate the effectiveness of the proposed method,it combines Reed-Xiaoli detector and collaborative-representation-based detector to detect anomalies.Experiments are conducted on two real hyperspectral datasets.Results show that the proposed method achieves better detection performance.
文摘The molecular structures of indazole and 3-halogeno-indazole tautomers were calculated by the B3LYP method at the 6-311G^** level, both in the gaseous and aqueous phases, with full geometry optimization. The geometry and electronic structure of the tautomers of indazole, 3-halogeno-indazole and their transition states were obtained. The Onsager solvate theory model was employed for the aqueous solution calculations. The results of the calculation indicated that the N1-H form of the studied molecule is more stable than that of the N2-H form. The influences of the different 3-halogeno and solvent effects on the geometry, energy, charge and activation energy were discussed. The reaction mechanism of the tautomerization of indazole and 3-halogeno-indazole was also studied and a three-membered cyclic transition state of the tautomer reaction has been obtained.
基金supported by the National Natural Science Foundation of China(No.92061114 and No.21873096)the Chinese Academy of Sciences(XDB17010200)。
文摘Although there are diverse bond features of Ti and O atoms,so far only several isomers have been reported for each(TiO_(2))n cluster.Instead of the widely used global optimization,in this work,we search for the low-lying isomers of(TiO_(2))_(n)(n=2-8)clusters with up to 10000 random sampling initial structures.These structures were optimized by the PM6 method,followed by density functional theory calculations.With this strategy,we have located many more low-lying isomers than thosereported previously.The number of isomers increases dramatically with the size of the cluster,and about 50 isomers were found for(TiO_(2))_(7) and(TiO_(2))_(8) with the energy within 30 kcal/mol.Furthermore,new lowest isomers have been located for(TiO_(2))_(5) and(TiO_(2))_(8),and isomers with three terminal oxygen atoms,five coordinated oxygen atoms as well as six coordinated titanium atoms have been located.Our work highlights the diverse structural features and a large number of isomers of small TiO_(2) clusters.