论文标题
溶液中甲基丙烯酸酯二元和三元仿生聚合物的聚集动力学
Aggregation dynamics of methacrylate binary and ternary biomimetic polymers in solution
论文作者
论文摘要
使用详细的原子模拟，我们探索由仿生抗菌（AM）二元二元甲基丙烯酸酯共聚物形成的聚集体的构象景观，具有疏水性和充电的功能组，以及纳入极性官能团在这种聚集型组上的作用，以及在这种聚集的范围内的序列。聚合物主链。您的结果表明，二元共聚物通过充电组形成大型球形聚集体，有效地屏蔽了疏水组。在相比之下，随机二进制共聚物倾向于形成更大的捆绑结构，与暴露的疏水组形成更类似捆绑的结构。 polar groups weakens the aggregate considerably, leading to increased conformational fluctuations and formation of loose-packed,open aggregates,particularly in case of random ternary polymers.Interaction energy calculations strongly suggest that the role of inclusion of polar groups is two-fold: (1)to reduce possible strong local concentration of hydrophobic groups and smear the hydrophobicity along the polymer backbone to increase the solubility of the polymers (2)to通过形成有吸引力的静电相互作用与带电组的有吸引力的静电相互作用，并有助于聚集的形成，尽管较弱。膜。
Using detailed atomistic simulations,we explore the conformational landscape of aggregates formed by biomimetic antimicrobial(AM) binary methacrylate copolymers,with hydrophobic and charged functional groups and the role of inclusion of polar functional groups on such aggregate morphologies.The effect of sequence of the constituent functional groups on aggregate conformation is also studied by considering random and block sequences along the polymer backbone.Our results suggest that block binary copolymers form large spherical aggregates with effective shielding of hydrophobic groups by charged groups.In contrast, random binary copolymers tend to form more bundle-like structures with exposed hydrophobic groups.The strong aggregation of binary polymers is driven primarily by attractive interactions between hydrophobic groups.However,replacing some of the hydrophobic groups with overall charge neutral polar groups weakens the aggregate considerably, leading to increased conformational fluctuations and formation of loose-packed,open aggregates,particularly in case of random ternary polymers.Interaction energy calculations strongly suggest that the role of inclusion of polar groups is two-fold: (1)to reduce possible strong local concentration of hydrophobic groups and smear the hydrophobicity along the polymer backbone to increase the solubility of the polymers (2)to compensate the loss of attractive hydrophobic interactions by forming attractive electrostatic interactions with charged groups and contribute to aggregation formation,albeit weak.Given that most of the naturally occurring AM peptides have contributions from all the three functional groups,this study elucidates the functionally tuneable role of inclusion of polar groups in the way AM agents interact with each other in solution phase,which can eventually dictate their partitioning behavior into bacterial and mammalian membranes.
