In this paper, the equilibrium geometries of two isomers of the newly found compound ——nitrosomethanol——have been optimized by ab initio SCF MO method with 3-21G basic set by gradient technique. And the second der...In this paper, the equilibrium geometries of two isomers of the newly found compound ——nitrosomethanol——have been optimized by ab initio SCF MO method with 3-21G basic set by gradient technique. And the second derivatives of potential energy (i. e. the force constant matrix elements) have been calculated analytically. Hence the entire force fields of the two isomers of nitro- somethanol have been obtained theoretically. The theoretical vibrational frequencies and the corres- ponding normal modes were obtained and compared with the experimental values. and the structures of two isomeric forms of nitrosomethanol are established.展开更多
Comparative molecular field analysis(CoMFA) and comparative molecular similarity indices analysis(CoMSIA) for imidazopyrimidine derivatives were performed to get the molecular active conformation selection, molecular ...Comparative molecular field analysis(CoMFA) and comparative molecular similarity indices analysis(CoMSIA) for imidazopyrimidine derivatives were performed to get the molecular active conformation selection, molecular alignment, as well as the establishment of corresponding 3 D-QSAR model. The model established by this method has good ability to predict such compounds. For CoMFA model, the cross-validated q2 and non-cross-validated r2 values are 0.665 and 0.872, respectively. The best q2 value for CoMSIA model is 0.632 and r2 value is 0.923. Using this information and the three-dimensional equipotential map for molecular design can theoretically obtain some new antibacterial drugs with higher activity. There are two newly designed molecules with activity values of 7.921 and 7.872, which are higher than that of the template molecule No. 12 with an activity value of 7.850, and the QSAR research results can provide a theoretical reference for the synthesis of new drugs.展开更多
文摘In this paper, the equilibrium geometries of two isomers of the newly found compound ——nitrosomethanol——have been optimized by ab initio SCF MO method with 3-21G basic set by gradient technique. And the second derivatives of potential energy (i. e. the force constant matrix elements) have been calculated analytically. Hence the entire force fields of the two isomers of nitro- somethanol have been obtained theoretically. The theoretical vibrational frequencies and the corres- ponding normal modes were obtained and compared with the experimental values. and the structures of two isomeric forms of nitrosomethanol are established.
基金Supported by the National Natural Science Foundation of China (21475081)Natural Science Foundation of Shaanxi Province (2015JM2057)Graduate Innovation Fund of Shaanxi University of Science and Technology。
文摘Comparative molecular field analysis(CoMFA) and comparative molecular similarity indices analysis(CoMSIA) for imidazopyrimidine derivatives were performed to get the molecular active conformation selection, molecular alignment, as well as the establishment of corresponding 3 D-QSAR model. The model established by this method has good ability to predict such compounds. For CoMFA model, the cross-validated q2 and non-cross-validated r2 values are 0.665 and 0.872, respectively. The best q2 value for CoMSIA model is 0.632 and r2 value is 0.923. Using this information and the three-dimensional equipotential map for molecular design can theoretically obtain some new antibacterial drugs with higher activity. There are two newly designed molecules with activity values of 7.921 and 7.872, which are higher than that of the template molecule No. 12 with an activity value of 7.850, and the QSAR research results can provide a theoretical reference for the synthesis of new drugs.
