Objective: To compare the clinical efficacy differences of acupotomy therapy guided by the meridian sinew theory and acupotomy therapy guided by the anatomy theory of western medicine in the treatment of knee osteoart...Objective: To compare the clinical efficacy differences of acupotomy therapy guided by the meridian sinew theory and acupotomy therapy guided by the anatomy theory of western medicine in the treatment of knee osteoarthritis.Methods: Sixty-three patients were randomly divided into the acupotomy group of the meridian sinew theory(Group A, n = 32) and the acupotomy group of the anatomy theory(Group B. n = 31). For Group A, with positive reaction points such as the tenderness points of three yang meridians and three yin meridians of the foot, and funicular nodules as the points of needle insertion, the needle-knife, after disinfection and anesthesia, gives priority to longitudinal dissection after insertion, and then carries out subcutaneous sweeping maniplation. For Group B, with 8 points for needle insertion, including the origins and terminations of the medial and lateral collateral ligaments, the origins and terminations of the patellar ligament, the terminations of the quadriceps femoris tendon, and pes anserinus bursa point, the treatment was performed in strict accordance with the four-step procedures of acupotomy(positioning,orientating, pressurizing to separate, and puncturing) after disinfection and anesthesia. The treatment was conducted once a week and three times in total. Statistical analysis was conducted with the Western Ontario and McMaster Universities(WOMAC) Osteoarthritis Index and Visual Analogue Scale(VAS)for overall pain before treatment and at week 2 and 4 during treatment, and the adverse reactions of patients were observed and recorded to evaluate the curative effect.Results: During the treatment period, the overall response rates(ORRs, that is markedly effective + effective) were compared between the two groups. The ORR of Group A was 90.63% and that of Group B was 87.09%. There was no statistical significant difference between the two groups(P>0.05).After treatment, the WOMAC function score of Group A was significantly lower than that before treatment(17.28 ±10.22 vs 32.75 ± 14.88, P <0.001), and that of Group B was lower than that before treatment(24.87 ±16.48 vs 30.90 ±16.64, P< 0.05). there was a statistical significant difference between the two groups(P<0.05). As for the comparison of VAS pain scores, in Group A, there was statistical significant difference(4.48 ± 1.60 vs 5.05 ± 1.60. P< 0.05) between at Week 2 and before treatment, and statistically significant difference(1.88 ± 1.03 vs 5.05 ± 1.60, P<0.001) between at Week 4 and before treatment.In Group B, there was no significant difference(P>0.05) between at Week 2 and before treatment, and there was statistically significant difference(3.31 ± 1.56 vs 4.77 ± 1.68, P<0.001) between at Week 4 and before treatment. The VAS pain score of Group A was significantly lower than that of Group B(P< 0.001),and 2 cases of mild adverse reactions occurred in Group A and 3 in Group B.Conclusion: Both acupotomy therapies guided by the meridian sinew theory and by the anatomy theory of Western medicine have good curative effect on knee osteoarthritis, but acupotomy guided by the meridian sinew theory has more superiorities in operability, safety and effectiveness, which is easy to be generalized in grass-roots and community hospitals.展开更多
The geometry, electronic structure, polarizability and hyperpolarizability of dye sensitizer 3,4-bis[1-（carboxymethyl）-3-indolyl]-1H-pyrrole-2,5-dione （BIMCOOH） were studied using density functional theory （DFT）...The geometry, electronic structure, polarizability and hyperpolarizability of dye sensitizer 3,4-bis[1-（carboxymethyl）-3-indolyl]-1H-pyrrole-2,5-dione （BIMCOOH） were studied using density functional theory （DFT） with hybrid functional B3LYP, and the electronic absorption spectra were investigated using semi-empirical quantum chemical method ZINDO-1 and time-dependent DFT （TDDFT）. The results of natural bond orbital suggest that the natural charges of the dione, indole, and acetic groups are about 0.15e, -0.29e, and 0.44e, respectively. The calculated isotropic polarizability, polarizability anisotropy invariant and hyperpolarizability are 305.4, 188.3, and 1155.4 a.u., respectively. The electronic absorption spectral features in visible and near-UV region were assigned to the π→π^＊ transition due to the qualitative agreement between the experiment and the TDDFT calculations, and the transitions of the excited states 9-11 related to photoinduced intramolecular charge transfer processes. The analysis of electronic structure and UV-Vis absorption indicates that the indole groups primarily contributed sensitization of photo-to-currency conversion processes, and the interracial electron transfer between semiconductor TiO2 electrode and dye sensitizer BIMCOOH are electron injection processes from excited states of the dyes to the semiconductor conduction band.展开更多
The geometries, electronic structures, polarizabilities and hyperpolarizabilities, as well as the UV-Vis spectra of the two organic dye sensitizers containing bis-dimethylfluorenyl amino benzofuran were studied via de...The geometries, electronic structures, polarizabilities and hyperpolarizabilities, as well as the UV-Vis spectra of the two organic dye sensitizers containing bis-dimethylfluorenyl amino benzofuran were studied via density functional theory （DFT） and time-dependent DFT. The features of electronic absorption spectra were assigned on account of the agreement between the experiment and the calculations. The absorption bands in visible region are related to photoinduced electron transfer processes, and the dimethylfluorenyl amino benzo[b]furan groups are major chromophore that contributed to the sensitization of photo-to-current conversion. The role of vinylene group in geometry, electronic structure and spectra property is analyzed according to the comparative study of the dyes.展开更多
The photovoltaic performance of organic solar cells(OSCs)is significantly determined by the electron donor and acceptor materials in active layers.Traditional trial-and-error experiments for exploring high-performance...The photovoltaic performance of organic solar cells(OSCs)is significantly determined by the electron donor and acceptor materials in active layers.Traditional trial-and-error experiments for exploring high-performance materials suffer from long development cycles,high experimental costs,and low screening efficiency.Herein,the established database includes 547 donor-acceptor pairs,integrating photovoltaic parameters and molecular representations.The 30 molecular structure descriptors that closely relate power conversion efficiency(PCE)were extracted.Long short-term memory networks(LSTM),convolutional neural networks(CNN),and symbolic regression(SR)were trained to predict the PCE of OSCs.After hyperparameter optimization via grid search algorithm,the metrics indicate the trained models achieved high-precision for PCE prediction,and the performance of LSTM model prevail over than that of other models.Through dual validation by SHapley Additive exPlanations(SHAP)interpretability analysis and SR formulas,it was revealed that the number of structural units with double rings or more in acceptor molecules showed the significant correlation with PCE.Based on the dataset constructed using molecular fragment recombination strategy,the developed LSTM generative model successfully generated 210,660 novel donor molecules and 878,268 acceptor molecules.Following screening of 185,015,936,880 donor-acceptor pairs by the LSTM prediction model,5753 donor-acceptor pairs with the predicted PCE exceeding 18.50%were identified,among which the highest predicted PCE reached 18.66%.This approach provides theoretical guidance for the discovery of organic photovoltaic materials and may accelerate the development of high-performance OSCs,but also can be generalized to functional molecular design.展开更多
基金This work was supported by the National Natural Science Foundation of China(No.11964016)the HongLiu First-class Disciplines Development Program of Lanzhou University of Technology.The authors were grateful to the National Supercomputing Center in Shenzhen.
基金Supported by Nanjing Municipal Science and Technology Development Project:201715070~~
文摘Objective: To compare the clinical efficacy differences of acupotomy therapy guided by the meridian sinew theory and acupotomy therapy guided by the anatomy theory of western medicine in the treatment of knee osteoarthritis.Methods: Sixty-three patients were randomly divided into the acupotomy group of the meridian sinew theory(Group A, n = 32) and the acupotomy group of the anatomy theory(Group B. n = 31). For Group A, with positive reaction points such as the tenderness points of three yang meridians and three yin meridians of the foot, and funicular nodules as the points of needle insertion, the needle-knife, after disinfection and anesthesia, gives priority to longitudinal dissection after insertion, and then carries out subcutaneous sweeping maniplation. For Group B, with 8 points for needle insertion, including the origins and terminations of the medial and lateral collateral ligaments, the origins and terminations of the patellar ligament, the terminations of the quadriceps femoris tendon, and pes anserinus bursa point, the treatment was performed in strict accordance with the four-step procedures of acupotomy(positioning,orientating, pressurizing to separate, and puncturing) after disinfection and anesthesia. The treatment was conducted once a week and three times in total. Statistical analysis was conducted with the Western Ontario and McMaster Universities(WOMAC) Osteoarthritis Index and Visual Analogue Scale(VAS)for overall pain before treatment and at week 2 and 4 during treatment, and the adverse reactions of patients were observed and recorded to evaluate the curative effect.Results: During the treatment period, the overall response rates(ORRs, that is markedly effective + effective) were compared between the two groups. The ORR of Group A was 90.63% and that of Group B was 87.09%. There was no statistical significant difference between the two groups(P>0.05).After treatment, the WOMAC function score of Group A was significantly lower than that before treatment(17.28 ±10.22 vs 32.75 ± 14.88, P <0.001), and that of Group B was lower than that before treatment(24.87 ±16.48 vs 30.90 ±16.64, P< 0.05). there was a statistical significant difference between the two groups(P<0.05). As for the comparison of VAS pain scores, in Group A, there was statistical significant difference(4.48 ± 1.60 vs 5.05 ± 1.60. P< 0.05) between at Week 2 and before treatment, and statistically significant difference(1.88 ± 1.03 vs 5.05 ± 1.60, P<0.001) between at Week 4 and before treatment.In Group B, there was no significant difference(P>0.05) between at Week 2 and before treatment, and there was statistically significant difference(3.31 ± 1.56 vs 4.77 ± 1.68, P<0.001) between at Week 4 and before treatment. The VAS pain score of Group A was significantly lower than that of Group B(P< 0.001),and 2 cases of mild adverse reactions occurred in Group A and 3 in Group B.Conclusion: Both acupotomy therapies guided by the meridian sinew theory and by the anatomy theory of Western medicine have good curative effect on knee osteoarthritis, but acupotomy guided by the meridian sinew theory has more superiorities in operability, safety and effectiveness, which is easy to be generalized in grass-roots and community hospitals.
基金ACKNOWLEDGMENTS This work was supported by the NationM NaturM Science Foundation of China （No. 10647006）, the Prominent Youth Foundation （No.Q200704） and the Scientific Developmental Foundation of Lanzhou University of Technology. Cai-rong Zhang would like to thank Professor Wan-zhen Liang （USTC）, and the Gansu Supercomputer Center is also appreciated.
文摘The geometry, electronic structure, polarizability and hyperpolarizability of dye sensitizer 3,4-bis[1-（carboxymethyl）-3-indolyl]-1H-pyrrole-2,5-dione （BIMCOOH） were studied using density functional theory （DFT） with hybrid functional B3LYP, and the electronic absorption spectra were investigated using semi-empirical quantum chemical method ZINDO-1 and time-dependent DFT （TDDFT）. The results of natural bond orbital suggest that the natural charges of the dione, indole, and acetic groups are about 0.15e, -0.29e, and 0.44e, respectively. The calculated isotropic polarizability, polarizability anisotropy invariant and hyperpolarizability are 305.4, 188.3, and 1155.4 a.u., respectively. The electronic absorption spectral features in visible and near-UV region were assigned to the π→π^＊ transition due to the qualitative agreement between the experiment and the TDDFT calculations, and the transitions of the excited states 9-11 related to photoinduced intramolecular charge transfer processes. The analysis of electronic structure and UV-Vis absorption indicates that the indole groups primarily contributed sensitization of photo-to-currency conversion processes, and the interracial electron transfer between semiconductor TiO2 electrode and dye sensitizer BIMCOOH are electron injection processes from excited states of the dyes to the semiconductor conduction band.
基金This work supported by the National Natural Science Foundation of China （No.10647006）, the Promineat Youth Foundation （No.Q200704）, and the Scientific Developmental Foundation of Lanzhou University of Technology. Zi-jiang Liu would like to appreciate the Key Project of Chinese Minsitry of Education （No.209127）. Cai-rong Zhang would like to thank professor Wan-zhen Liang （USTC）, and the Gansu Supercomputer Center is also appreciated.
文摘The geometries, electronic structures, polarizabilities and hyperpolarizabilities, as well as the UV-Vis spectra of the two organic dye sensitizers containing bis-dimethylfluorenyl amino benzofuran were studied via density functional theory （DFT） and time-dependent DFT. The features of electronic absorption spectra were assigned on account of the agreement between the experiment and the calculations. The absorption bands in visible region are related to photoinduced electron transfer processes, and the dimethylfluorenyl amino benzo[b]furan groups are major chromophore that contributed to the sensitization of photo-to-current conversion. The role of vinylene group in geometry, electronic structure and spectra property is analyzed according to the comparative study of the dyes.
基金supported by the National Natural Science Foundation of China(NNSFC)(GrantNo.12264025).
文摘The photovoltaic performance of organic solar cells(OSCs)is significantly determined by the electron donor and acceptor materials in active layers.Traditional trial-and-error experiments for exploring high-performance materials suffer from long development cycles,high experimental costs,and low screening efficiency.Herein,the established database includes 547 donor-acceptor pairs,integrating photovoltaic parameters and molecular representations.The 30 molecular structure descriptors that closely relate power conversion efficiency(PCE)were extracted.Long short-term memory networks(LSTM),convolutional neural networks(CNN),and symbolic regression(SR)were trained to predict the PCE of OSCs.After hyperparameter optimization via grid search algorithm,the metrics indicate the trained models achieved high-precision for PCE prediction,and the performance of LSTM model prevail over than that of other models.Through dual validation by SHapley Additive exPlanations(SHAP)interpretability analysis and SR formulas,it was revealed that the number of structural units with double rings or more in acceptor molecules showed the significant correlation with PCE.Based on the dataset constructed using molecular fragment recombination strategy,the developed LSTM generative model successfully generated 210,660 novel donor molecules and 878,268 acceptor molecules.Following screening of 185,015,936,880 donor-acceptor pairs by the LSTM prediction model,5753 donor-acceptor pairs with the predicted PCE exceeding 18.50%were identified,among which the highest predicted PCE reached 18.66%.This approach provides theoretical guidance for the discovery of organic photovoltaic materials and may accelerate the development of high-performance OSCs,but also can be generalized to functional molecular design.
