The method of molecular dynamics simulation is carried out to simulate the KGM segment in solution, investigate the stable conformation and compute its energy, and discuss the effect of the change of hydrogen bond on ...The method of molecular dynamics simulation is carried out to simulate the KGM segment in solution, investigate the stable conformation and compute its energy, and discuss the effect of the change of hydrogen bond on its structure and energy. The results show that the structure of KGM segment can be optimized by molecular simulation method and the most stable conformation can be found, indicating the hydrogen bond is the main factor influencing the conformation and property of KGM.展开更多
基金This work was supported by the National Natural Science Foundation of China (30371009), Foundation of Education Committee of Fujian Province (JA03059) and Key Science & Technology Item of Fujian Province (2003Y008)
文摘The method of molecular dynamics simulation is carried out to simulate the KGM segment in solution, investigate the stable conformation and compute its energy, and discuss the effect of the change of hydrogen bond on its structure and energy. The results show that the structure of KGM segment can be optimized by molecular simulation method and the most stable conformation can be found, indicating the hydrogen bond is the main factor influencing the conformation and property of KGM.
