A molecular electronegativity distance vector(M)based on 13 atomic types has been used to describe the structures of 19 conjugates(LHCc)of levofloxacin-thiadiazole HDAC inhibitor(HDACi)and related inhibitory activitie...A molecular electronegativity distance vector(M)based on 13 atomic types has been used to describe the structures of 19 conjugates(LHCc)of levofloxacin-thiadiazole HDAC inhibitor(HDACi)and related inhibitory activities(pH,i=1,2,6)of LHCc against histone deacetylases(HDACs,such as HDAC1,HDAC2 and HDAC6).The quantitative structure-activity relationships(QSAR)were established by using leaps-and-bounds regression analysis for the inhibitory activities(pH)of 19 above compounds to HDAC1,HDAC2 and HDAC6 along with M.The correlation coefficients(R~2)and the leave-one-out(LOO)cross validation Rfor the pH,pHand pHmodels were 0.976 and 0.949;0.985 and 0.977;0.976 and 0.932,respectively.The QSAR models had favorable correlations,as well as robustness and good prediction capability by R~2,F,R~2,A,Fand Vtests.Validated by using 3876 training sets,the models have good external prediction ability.The results indicate that the molecular structural units:–CH–(g=1,2),–NH,–OH,=O,–O–and–S–are the main factors which can affect the inhibitory activity of pH,pHas well as pHbioactivities of these compounds directly.Accordingly,the main interactions between HDACs inhibitor and HDACs are hydrophobic interaction,hydrogen bond,and coordination with Znto form compounds,which is consistent with the results in reports.展开更多
On the basis of a more precise expression of the atomic effective electronegativity deduced from the density functional theory and electronegativity equalization principle, a new scheme for calculating the group elect...On the basis of a more precise expression of the atomic effective electronegativity deduced from the density functional theory and electronegativity equalization principle, a new scheme for calculating the group electronegativity and the atomic charges in a group is proposed and programed, and various parameters of electronegativity and hardness are given for some common atoms. Through calculation, analysis and comparison of more than one hundred groups, it is shown that the results from this scheme are reasonable and may be extended.展开更多
Based on the density functional theory and partitioning the molecular electron density ρ(r) into atomic electronic densities and bond electronic densities,the expressions of the total molecular energy and the "e...Based on the density functional theory and partitioning the molecular electron density ρ(r) into atomic electronic densities and bond electronic densities,the expressions of the total molecular energy and the "effective electronegativity" of an atom or a bond in a molecule are obtained.The atom bond electronegativity equalization model is then proposed for the direct calculation of the total molecular energy and the charge distribution of large molecules.Practical calculations show that the atom bond electronegativity equalization model can reproduce the corresponding ab initio values of the total molecular energies and charge distributions for a series of large molecules with a very satisfactory accuracy.展开更多
对于稀土永磁材料,定义了稀土元素与其他元素之间的加权平均电负性差P和加权平均原子赝势半径差Q;计算了1∶5型RE Co永磁材料、2∶17型RE Co永磁材料、Nd Fe B系列以及双相纳米晶复合材料等具有较好磁性能的稀土永磁材料的P和Q值点;计...对于稀土永磁材料,定义了稀土元素与其他元素之间的加权平均电负性差P和加权平均原子赝势半径差Q;计算了1∶5型RE Co永磁材料、2∶17型RE Co永磁材料、Nd Fe B系列以及双相纳米晶复合材料等具有较好磁性能的稀土永磁材料的P和Q值点;计算结果表明,这些P和Q值点基本上分布在一段特定的区域内。展开更多
4f chemistry studies the chemical bonding characteristics of fifteen lanthanide (Ln) elements in the periodic table and their wide applications in materials sciences and engineering, which forms the scientific fundame...4f chemistry studies the chemical bonding characteristics of fifteen lanthanide (Ln) elements in the periodic table and their wide applications in materials sciences and engineering, which forms the scientific fundamentals ofⅥperiodic elements in the periodic table of elements. Orbital hybridization modes of Ln elements clarify their chemical bonding nature in all reaction systems. Wide coordination number (CN) option, ranging from 2 to 16, is the reason why Ln elements are the treasure of new materials, therefore, searching for novel materials may be well carried out via the rational design of coordination environment of central Ln cations to stabilize their variable energy states. Balance utilization of Ln elements is dependent on their coordination architecture in the crystallographic frame, Ln elements can be replaced by non-Ln elements when CN <10, and when CN≥10 expensive Ln elements can be replaced by those cheaper ones.展开更多
The microscopic mechanisms of ion hydration and ion selectivity in biomolecular systems are long-standing research topics, in which the difficulty is how to reasonably and accurately describe the ion-water and ion-bio...The microscopic mechanisms of ion hydration and ion selectivity in biomolecular systems are long-standing research topics, in which the difficulty is how to reasonably and accurately describe the ion-water and ion-biomolecule interactions. This paper summarizes the development and applications of the atom-bond electronegativity equalization fluctuating charge force field model, ABEEM/MM, in the investigations of ion hydration, metalloproteins and ion-DNA bases systems. Based on high-level quantum chemistry calculations, the parameters were optimized and the molecular potential functions were constructed and applied to studies of structures, activities, energetics, and thermodynamic and kinetic properties of these ion-containing sys- tems. The results show that the performance of ABEEM]MM is generally better than that of the common force fields, and its accuracy can reach or approach that of the hlgh-level ab initio MP2 method. These studies provide a solid basis for further investigations of ion selectivity in biomolecular systems, the structures and properties of metalloproteins and other related ion-containing systems.展开更多
The density distributions related to gas electronegativity for c-C4Fs gas, including negative ion, electron number and electron energy densities in the discharge process, are derived theoretically in both plane-to-pla...The density distributions related to gas electronegativity for c-C4Fs gas, including negative ion, electron number and electron energy densities in the discharge process, are derived theoretically in both plane-to-plane and point-to-plane electrode geometries. These calculations have been performed through the Boltzmann equation in the condition of a steady-state Townsend （SST） experiment and a fluid model in the condition of both uniform and non-uniform electric fields. The electronegativity coefficients a = n-/ne of c-C4Fs and SF6 are compared to further describe the electron affinity of c-C4Fs. The result shows that c-C4Fs represents an obvious electron-attachment performance in the discharge process. However, c-C4Fs still has much weaker gas electronegativity than SF6, whose electronegativity coefficient is lower than that of SF6 by at least three orders of magnitude.展开更多
基金supported by the National Natural Science Foundation of China(21473081,21075138)special fund of State Key Laboratory of Structure Chemistry(20160028)
文摘A molecular electronegativity distance vector(M)based on 13 atomic types has been used to describe the structures of 19 conjugates(LHCc)of levofloxacin-thiadiazole HDAC inhibitor(HDACi)and related inhibitory activities(pH,i=1,2,6)of LHCc against histone deacetylases(HDACs,such as HDAC1,HDAC2 and HDAC6).The quantitative structure-activity relationships(QSAR)were established by using leaps-and-bounds regression analysis for the inhibitory activities(pH)of 19 above compounds to HDAC1,HDAC2 and HDAC6 along with M.The correlation coefficients(R~2)and the leave-one-out(LOO)cross validation Rfor the pH,pHand pHmodels were 0.976 and 0.949;0.985 and 0.977;0.976 and 0.932,respectively.The QSAR models had favorable correlations,as well as robustness and good prediction capability by R~2,F,R~2,A,Fand Vtests.Validated by using 3876 training sets,the models have good external prediction ability.The results indicate that the molecular structural units:–CH–(g=1,2),–NH,–OH,=O,–O–and–S–are the main factors which can affect the inhibitory activity of pH,pHas well as pHbioactivities of these compounds directly.Accordingly,the main interactions between HDACs inhibitor and HDACs are hydrophobic interaction,hydrogen bond,and coordination with Znto form compounds,which is consistent with the results in reports.
基金Project supported by the National Natural Science Foundation of Chinathe Foundation of State Education Commission of China
文摘On the basis of a more precise expression of the atomic effective electronegativity deduced from the density functional theory and electronegativity equalization principle, a new scheme for calculating the group electronegativity and the atomic charges in a group is proposed and programed, and various parameters of electronegativity and hardness are given for some common atoms. Through calculation, analysis and comparison of more than one hundred groups, it is shown that the results from this scheme are reasonable and may be extended.
文摘Based on the density functional theory and partitioning the molecular electron density ρ(r) into atomic electronic densities and bond electronic densities,the expressions of the total molecular energy and the "effective electronegativity" of an atom or a bond in a molecule are obtained.The atom bond electronegativity equalization model is then proposed for the direct calculation of the total molecular energy and the charge distribution of large molecules.Practical calculations show that the atom bond electronegativity equalization model can reproduce the corresponding ab initio values of the total molecular energies and charge distributions for a series of large molecules with a very satisfactory accuracy.
文摘对于稀土永磁材料,定义了稀土元素与其他元素之间的加权平均电负性差P和加权平均原子赝势半径差Q;计算了1∶5型RE Co永磁材料、2∶17型RE Co永磁材料、Nd Fe B系列以及双相纳米晶复合材料等具有较好磁性能的稀土永磁材料的P和Q值点;计算结果表明,这些P和Q值点基本上分布在一段特定的区域内。
基金supported by the National Key Research and Development Program of China(2016YFB0701004)Jilin Province Science and Technology Development Project(20170101092JC)
文摘4f chemistry studies the chemical bonding characteristics of fifteen lanthanide (Ln) elements in the periodic table and their wide applications in materials sciences and engineering, which forms the scientific fundamentals ofⅥperiodic elements in the periodic table of elements. Orbital hybridization modes of Ln elements clarify their chemical bonding nature in all reaction systems. Wide coordination number (CN) option, ranging from 2 to 16, is the reason why Ln elements are the treasure of new materials, therefore, searching for novel materials may be well carried out via the rational design of coordination environment of central Ln cations to stabilize their variable energy states. Balance utilization of Ln elements is dependent on their coordination architecture in the crystallographic frame, Ln elements can be replaced by non-Ln elements when CN <10, and when CN≥10 expensive Ln elements can be replaced by those cheaper ones.
基金supported by the National Natural Science Foundation of China(21133005 and 20703022)
文摘The microscopic mechanisms of ion hydration and ion selectivity in biomolecular systems are long-standing research topics, in which the difficulty is how to reasonably and accurately describe the ion-water and ion-biomolecule interactions. This paper summarizes the development and applications of the atom-bond electronegativity equalization fluctuating charge force field model, ABEEM/MM, in the investigations of ion hydration, metalloproteins and ion-DNA bases systems. Based on high-level quantum chemistry calculations, the parameters were optimized and the molecular potential functions were constructed and applied to studies of structures, activities, energetics, and thermodynamic and kinetic properties of these ion-containing sys- tems. The results show that the performance of ABEEM]MM is generally better than that of the common force fields, and its accuracy can reach or approach that of the hlgh-level ab initio MP2 method. These studies provide a solid basis for further investigations of ion selectivity in biomolecular systems, the structures and properties of metalloproteins and other related ion-containing systems.
基金supported by National Natural Science Foundation of China (No.51337006)
文摘The density distributions related to gas electronegativity for c-C4Fs gas, including negative ion, electron number and electron energy densities in the discharge process, are derived theoretically in both plane-to-plane and point-to-plane electrode geometries. These calculations have been performed through the Boltzmann equation in the condition of a steady-state Townsend （SST） experiment and a fluid model in the condition of both uniform and non-uniform electric fields. The electronegativity coefficients a = n-/ne of c-C4Fs and SF6 are compared to further describe the electron affinity of c-C4Fs. The result shows that c-C4Fs represents an obvious electron-attachment performance in the discharge process. However, c-C4Fs still has much weaker gas electronegativity than SF6, whose electronegativity coefficient is lower than that of SF6 by at least three orders of magnitude.
