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用分子动力学方法模拟了水溶液中聚13丙氨酸分子(A13)由α-螺旋二级结构(α-helix)向无规线团(radom coil)转变的初期过程,以及同样条件下A13分子分别与两性离子材料表面和疏水性材料表面作用的行为.二级结构分析、氢键分析、均方根偏移、二面角分布和吸附程度分析结果显示,两性离子材料表面对在水环境中A13分子的正常行为影响较小.间接证明了“维持正常构象”假说.
The molecular dynamics simulation was used to simulate the initial process of the poly 13 alanine molecule (A13) in the aqueous solution changing from α-helix to the radom coil, and the A13 molecule Respectively.The results of secondary structure analysis, hydrogen bond analysis, root mean square deviation, dihedral angle distribution and degree of adsorption show that the surface of zwitterionic material is stable in water environment The normal behavior of A13 molecules has a small effect, which indirectly proves that the “normal conformation” hypothesis is maintained.