Molecular dynamics simulations are applied to the initial stage of polyalanine13 conformational transi- tion from α-helix to random coil in aqueous environment and the interaction of polyalanine13 with zwitterionic a...Molecular dynamics simulations are applied to the initial stage of polyalanine13 conformational transi- tion from α-helix to random coil in aqueous environment and the interaction of polyalanine13 with zwitterionic and hydrophobic surfaces respectively in the same condition. The analysis of secondary structure, hydrogen bonds, RMSD, dihedral distribution, and the degree of adsorption are performed. The results show that zwitterionic structure maintains the natural behavior of polyalanine13 in water to a better extent, which should be an indirect proof of the hypothesis of "maintain of normal structure."展开更多
基金Supported by the National High Technology Research and Development Program of China (Grant No. 2006AA032Z445)the Special program for Key Basic Research of the Ministry of Science and Technology of China (Grant No. 2005CCA00400)+2 种基金the Specialized Research Fund for the Doctoral Program of Higher Education (Grant No. 20050319010)the Research Foundation of Development and Reform Commission of Jiangsu Province of China (Grant No. 2005103SB9b542)the Research Foundation of Education Bureau of Jiangsu Province of China (Grant Nos. JHjd03-008 and JHB05-21)
文摘Molecular dynamics simulations are applied to the initial stage of polyalanine13 conformational transi- tion from α-helix to random coil in aqueous environment and the interaction of polyalanine13 with zwitterionic and hydrophobic surfaces respectively in the same condition. The analysis of secondary structure, hydrogen bonds, RMSD, dihedral distribution, and the degree of adsorption are performed. The results show that zwitterionic structure maintains the natural behavior of polyalanine13 in water to a better extent, which should be an indirect proof of the hypothesis of "maintain of normal structure."
