- 作者: 李桂仁 ; 黃太煌
- 作者服務機構: 中央研究院生物醫學科學研究所
- 中文摘要: Molecular dynamic simulations of the 3'-cytidine monophosphate (3'-CMP)/RNase A complex were carried out at three temperatures, 273K, 300K and 323K. The trajectories obtained allowed us to calculate the dynamics of 3'-CMP in protein complex. The O-P bond was found to exert angular fluctuations with an average magnitude of 20.degree., 26.degree., and 30.degree. at 273K, 300K, and 323K, respectively. These values compare quite favorably with those obtained from lineshape simulation of the P-31 NMR powder patterns. The magnitude of the translational fluctuation of the center of mass of the ligand was found to be in the range of 0.17.ANG. to 0.21.ANG.. On the other hand, the phosphate atom was found to fluctuate with amplitude ranging from 0.22 .ANG. to 0.42.ANG., depending on orientation. Fluctuation of the dihedral angle, defined by P-O/sub 3'/-C/sub 3'/-C/sub 4'/ bonds of the ligand, was more restricted in the protein complex as compared to that in free form. The average number of hydrogen bonds formed between the phosphate group and the protein moiety was 1.6 at 273K and 1.2 at 323K.
- 英文摘要: --
- 中文關鍵字: Cytidine Monophosphate; Ribonuclease; Molecular Dynamic Simulation
- 英文關鍵字: 胞磷酸;核糖核酸;分子動力模擬