To validate the ability of full configuration interaction quantum Monte Carlo （FCIQMC） for studying the 2D Hubbard model near half-filling regime, the ground state energies of a 4×44×4 square lattice syste...To validate the ability of full configuration interaction quantum Monte Carlo （FCIQMC） for studying the 2D Hubbard model near half-filling regime, the ground state energies of a 4×44×4 square lattice system with various interaction strengths are calculated. It is found that the calculated results are in good agreement with those obtained by exact diagonalization （i.e., the exact values for a given basis set） when the population of psi particles （psips） is higher than the critical population required to correctly sample the ground state wave function. In addition, the variations of the average computational time per 20 Monte Carlo cycles with the coupling strength and the number of processors are also analyzed. The calculated results show that the computational efficiency of an FCIQMC calculation is mainly affected by the total population of psips and the communication between processors. These results can provide useful references for understanding the FCIQMC algorithm, studying the ground state properties of the 2D Hubbard model for the larger system size by the FCIQMC method and using a computational budget as effectively as possible.展开更多
Abstract： For the feature of Android system, a college English interactive platform is designed in this paper. According to the designing rules of study interface, design principles and learning function design of le...Abstract： For the feature of Android system, a college English interactive platform is designed in this paper. According to the designing rules of study interface, design principles and learning function design of learning interaction, corresponding rules are set first. Then the overall system structure are analyzed and sub-modules of system are designed. whicb is packaged each. The database of system is also designcd and detailed realization scheme is provided. During the process of application, the fimction module is realized respectively and all the modules get organic combination by module calling. the system performance test indicate thai our scheme can satisfy the demand of users and it improve the study efficiency for graduates in interactive English learning.展开更多
A 10 J, 4o us XeCl laser interaction with LY12 aluminum and optical glass K9 targets is reported. The properties of laser-produced plasma (LPP) are analyzed. As a result, some parameters such as plasma ignition thresh...A 10 J, 4o us XeCl laser interaction with LY12 aluminum and optical glass K9 targets is reported. The properties of laser-produced plasma (LPP) are analyzed. As a result, some parameters such as plasma ignition threshold and plasma plume expansion velocity are obtained. Also, Laser induced pulse on irradiated targets are given.展开更多
Selenocysteine, a selenium-containing analog of cysteine, is found in the prokaryotic and eukaryotic kingdoms in active sites of enzymes involved in oxidation-reduction reactions. This aminoacid is cotranslationally i...Selenocysteine, a selenium-containing analog of cysteine, is found in the prokaryotic and eukaryotic kingdoms in active sites of enzymes involved in oxidation-reduction reactions. This aminoacid is cotranslationally incorporated at UGA codons which usually act as translation stop codons. In eukaryotes, decoding of selenocysteine necessitates the participation of the selenocysteine insertion sequence (SECIS), an element lying in the 3' -untranslated region of selenoprotein mRNAs. A detailed experimental study of the secondary structures of the SECIS elements of rat and human type 1 iodothyronine deiodinases and rat glutathione peroxidase was performed. Enzymatic and chemical structure probing led us to propose a secondary structure model, supported by sequence comparison of 23 SECIS mRNAs. The secondary structure model revealed the existence of a novel type of RNA motif composed of four consecutive non-Watson-Crick base-pairs. Using gel shift experiments, we identified in several mammalian cell type extracts the protein SBP,for SECIS-binding protein, that specifically recognizes the iodothyronine deiodinases and glutathione peroxidase SECIS elements. The structural model that we derived for the SECIS RNAs discloses RNA features possibly implicated in the binding of SBP and/or SECIS function展开更多
The interaction between CH_3OH and H_2CO has been studied by ab initio method(6-311G basis set).It has been found that there are two possible complexes:(Ⅰ)H-bond Brnsted complex CH_3OH...OCH_2(Ⅱ)Donor scceptor Lewis...The interaction between CH_3OH and H_2CO has been studied by ab initio method(6-311G basis set).It has been found that there are two possible complexes:(Ⅰ)H-bond Brnsted complex CH_3OH...OCH_2(Ⅱ)Donor scceptor Lewis complex CH_3OH...CH_2P.HF/6-311G stabilization energies for complex(Ⅰ)and complex(Ⅱ)are 25.1 and 17.1 kJ/mol respectively.展开更多
The vibrational spectra of both pure DPPC liposomes and DPPC multilayers reconstituted with Ge-132 are reported as a function of temperature from 290 to 330K.The results show that the addition of Ge-132 results in sup...The vibrational spectra of both pure DPPC liposomes and DPPC multilayers reconstituted with Ge-132 are reported as a function of temperature from 290 to 330K.The results show that the addition of Ge-132 results in suppression of the pretransition behavior and reduction of temperature of the main transition for reconstituted system.The results also show that the degree of rigidity of the acyl chain in the presence of Ge-132 is lower than that in pure DPPC dispersion within the investigated temperature range.展开更多
The interaction of La(III) with adrenaline was studied using Ab initio mathod. The geometry of the complex of La (III) with adrenaline was optimized, and the La(III) bonding site in adrenaline was ascertained
The stability constants for rare earth complexes with 3, 5, 3'-triiodothyronine were determined at 37℃ and an ionic strength of 0.15 mole/L NaCl,The lanthanide induced shifts were measured for 1H nuclei of 3, 5, ...The stability constants for rare earth complexes with 3, 5, 3'-triiodothyronine were determined at 37℃ and an ionic strength of 0.15 mole/L NaCl,The lanthanide induced shifts were measured for 1H nuclei of 3, 5, 3'-triiodothyrouine. The coordination of rare earth with 3, 5, 3'-triiodothyronine was discussed.展开更多
The interactions of lanthanoid ions with dipalmitoylphosphatidylcholine bilayer were studied by DSC and Raman spectroscopy.The results show that the addition of lanthanoid ions causes a considerable increase of the ge...The interactions of lanthanoid ions with dipalmitoylphosphatidylcholine bilayer were studied by DSC and Raman spectroscopy.The results show that the addition of lanthanoid ions causes a considerable increase of the gel to liquid crystalline transition temperature of phospholipid and a reduction of order of lateral packing and conformation of acyl chains in SUVs.展开更多
The stabilities of the complexes of three pyridine-like ligands with M(II)(ATP)^(2-) and M(II)(M=Ni,Co)were studied by spectrophotometry and by comparing the stability constants of the ternary complexes with these of ...The stabilities of the complexes of three pyridine-like ligands with M(II)(ATP)^(2-) and M(II)(M=Ni,Co)were studied by spectrophotometry and by comparing the stability constants of the ternary complexes with these of the binary complexes.A stacking interaction between the pyridine ring and the purine ring of ATP is indicated.The general existence of the stacking interaction encourages us to interpret the antitumor mechanism of a new class of antitumor drugs.展开更多
Two possible complexes formed by the interaction of CH_3OH and H_2CO,one hydrogen-bonded (Ⅰ)and one donor-acceptor complex(Ⅱ),have been reported in the previous paper.Based on the ab initio 6-31G basis set calculati...Two possible complexes formed by the interaction of CH_3OH and H_2CO,one hydrogen-bonded (Ⅰ)and one donor-acceptor complex(Ⅱ),have been reported in the previous paper.Based on the ab initio 6-31G basis set calculations,the properties of the charge density for the complexeshave been analyzed using the theory of atoms in molecules.The nature of the complex formation has been discussed in terms of the properties of the charge density distributions.展开更多
NMR spectroscopy analysis was introduced to investigate the weak interaction of four 5'—mononucleotides with tryptamide and leucinamide. Assuming a 1∶1 complex formation, the association constants were determine...NMR spectroscopy analysis was introduced to investigate the weak interaction of four 5'—mononucleotides with tryptamide and leucinamide. Assuming a 1∶1 complex formation, the association constants were determined by nonlinear regression analysis. The association affinity of 4 mononucleotides with tryptamide decreased in the order: G>A>C>U, indicating that purine bases stack more strongly with tryptamide than pyrimidine bases. But with leucinamide the affinity decreases in the order: G>C>A=U, suggesting an amino acid—anticodonic preferential interaction. The implication of the present data to the origin of genetic code was briefly discussed.展开更多
Subject Code:B05 With the support by the National Natural Science Foundation of China and the US National Institutes of Health,a team led by Dr.Tan Weihong(谭蔚泓)at Hunan University and the University of Florida repo...Subject Code:B05 With the support by the National Natural Science Foundation of China and the US National Institutes of Health,a team led by Dr.Tan Weihong(谭蔚泓)at Hunan University and the University of Florida reported a new DNA probe for studying cell membrane interactions,which was recently published展开更多
基金Supported by the Natural Science Foundation for Colleges and Universities of Jiangsu Province under Grant No 16KJB140008the National Natural Science Foundation of China under Grant Nos 11447204 and 11647164+1 种基金the Natural Science Foundation of Jiangsu Province under Grant No BK20151079the Scientific Research Foundation of Nanjing Xiaozhuang University under Grant No 2015NXY34
文摘To validate the ability of full configuration interaction quantum Monte Carlo （FCIQMC） for studying the 2D Hubbard model near half-filling regime, the ground state energies of a 4×44×4 square lattice system with various interaction strengths are calculated. It is found that the calculated results are in good agreement with those obtained by exact diagonalization （i.e., the exact values for a given basis set） when the population of psi particles （psips） is higher than the critical population required to correctly sample the ground state wave function. In addition, the variations of the average computational time per 20 Monte Carlo cycles with the coupling strength and the number of processors are also analyzed. The calculated results show that the computational efficiency of an FCIQMC calculation is mainly affected by the total population of psips and the communication between processors. These results can provide useful references for understanding the FCIQMC algorithm, studying the ground state properties of the 2D Hubbard model for the larger system size by the FCIQMC method and using a computational budget as effectively as possible.
文摘Abstract： For the feature of Android system, a college English interactive platform is designed in this paper. According to the designing rules of study interface, design principles and learning function design of learning interaction, corresponding rules are set first. Then the overall system structure are analyzed and sub-modules of system are designed. whicb is packaged each. The database of system is also designcd and detailed realization scheme is provided. During the process of application, the fimction module is realized respectively and all the modules get organic combination by module calling. the system performance test indicate thai our scheme can satisfy the demand of users and it improve the study efficiency for graduates in interactive English learning.
文摘A 10 J, 4o us XeCl laser interaction with LY12 aluminum and optical glass K9 targets is reported. The properties of laser-produced plasma (LPP) are analyzed. As a result, some parameters such as plasma ignition threshold and plasma plume expansion velocity are obtained. Also, Laser induced pulse on irradiated targets are given.
文摘Selenocysteine, a selenium-containing analog of cysteine, is found in the prokaryotic and eukaryotic kingdoms in active sites of enzymes involved in oxidation-reduction reactions. This aminoacid is cotranslationally incorporated at UGA codons which usually act as translation stop codons. In eukaryotes, decoding of selenocysteine necessitates the participation of the selenocysteine insertion sequence (SECIS), an element lying in the 3' -untranslated region of selenoprotein mRNAs. A detailed experimental study of the secondary structures of the SECIS elements of rat and human type 1 iodothyronine deiodinases and rat glutathione peroxidase was performed. Enzymatic and chemical structure probing led us to propose a secondary structure model, supported by sequence comparison of 23 SECIS mRNAs. The secondary structure model revealed the existence of a novel type of RNA motif composed of four consecutive non-Watson-Crick base-pairs. Using gel shift experiments, we identified in several mammalian cell type extracts the protein SBP,for SECIS-binding protein, that specifically recognizes the iodothyronine deiodinases and glutathione peroxidase SECIS elements. The structural model that we derived for the SECIS RNAs discloses RNA features possibly implicated in the binding of SBP and/or SECIS function
基金Projects supported by the National Natural Science Foundation of China.
文摘The interaction between CH_3OH and H_2CO has been studied by ab initio method(6-311G basis set).It has been found that there are two possible complexes:(Ⅰ)H-bond Brnsted complex CH_3OH...OCH_2(Ⅱ)Donor scceptor Lewis complex CH_3OH...CH_2P.HF/6-311G stabilization energies for complex(Ⅰ)and complex(Ⅱ)are 25.1 and 17.1 kJ/mol respectively.
文摘The vibrational spectra of both pure DPPC liposomes and DPPC multilayers reconstituted with Ge-132 are reported as a function of temperature from 290 to 330K.The results show that the addition of Ge-132 results in suppression of the pretransition behavior and reduction of temperature of the main transition for reconstituted system.The results also show that the degree of rigidity of the acyl chain in the presence of Ge-132 is lower than that in pure DPPC dispersion within the investigated temperature range.
文摘The interaction of La(III) with adrenaline was studied using Ab initio mathod. The geometry of the complex of La (III) with adrenaline was optimized, and the La(III) bonding site in adrenaline was ascertained
文摘The stability constants for rare earth complexes with 3, 5, 3'-triiodothyronine were determined at 37℃ and an ionic strength of 0.15 mole/L NaCl,The lanthanide induced shifts were measured for 1H nuclei of 3, 5, 3'-triiodothyrouine. The coordination of rare earth with 3, 5, 3'-triiodothyronine was discussed.
文摘The interactions of lanthanoid ions with dipalmitoylphosphatidylcholine bilayer were studied by DSC and Raman spectroscopy.The results show that the addition of lanthanoid ions causes a considerable increase of the gel to liquid crystalline transition temperature of phospholipid and a reduction of order of lateral packing and conformation of acyl chains in SUVs.
基金Supported by the National Natural Science Foundation of Chinathe Doctoral Program Foundation of Institution of High Education the Research Foundation of State Key Laboratory of Coordination Chemistry,Nanjing University.
文摘The stabilities of the complexes of three pyridine-like ligands with M(II)(ATP)^(2-) and M(II)(M=Ni,Co)were studied by spectrophotometry and by comparing the stability constants of the ternary complexes with these of the binary complexes.A stacking interaction between the pyridine ring and the purine ring of ATP is indicated.The general existence of the stacking interaction encourages us to interpret the antitumor mechanism of a new class of antitumor drugs.
基金Projeet supported by the National Natural Science Foundation of China.
文摘Two possible complexes formed by the interaction of CH_3OH and H_2CO,one hydrogen-bonded (Ⅰ)and one donor-acceptor complex(Ⅱ),have been reported in the previous paper.Based on the ab initio 6-31G basis set calculations,the properties of the charge density for the complexeshave been analyzed using the theory of atoms in molecules.The nature of the complex formation has been discussed in terms of the properties of the charge density distributions.
文摘NMR spectroscopy analysis was introduced to investigate the weak interaction of four 5'—mononucleotides with tryptamide and leucinamide. Assuming a 1∶1 complex formation, the association constants were determined by nonlinear regression analysis. The association affinity of 4 mononucleotides with tryptamide decreased in the order: G>A>C>U, indicating that purine bases stack more strongly with tryptamide than pyrimidine bases. But with leucinamide the affinity decreases in the order: G>C>A=U, suggesting an amino acid—anticodonic preferential interaction. The implication of the present data to the origin of genetic code was briefly discussed.
文摘Subject Code:B05 With the support by the National Natural Science Foundation of China and the US National Institutes of Health,a team led by Dr.Tan Weihong(谭蔚泓)at Hunan University and the University of Florida reported a new DNA probe for studying cell membrane interactions,which was recently published
