Zanuy David, Casanovas Jordi, Alemán Carlos
Laboratory of Experimental and Computational Biology, NCI-Frederick, Building 469, Room 151, Frederick, Maryland 21702, USA.
J Am Chem Soc. 2004 Jan 28;126(3):704-5. doi: 10.1021/ja036803e.
The thermal stability of the self-assembled complexes formed by alkyltrimethylammonium surfactants and poly(alpha,l-glutamate) is investigated in dilute chloroform solution by molecular dynamics simulations. By applying temperatures ranging from 300 to 500 K, we observed an extraordinary stability of the alpha-helix adopted by the polypeptide during a total of 48 ns. The multiple electrostatic interactions formed between the surfactant chains and the polyanion play a crucial role in this stability since they are responsible for the inaccessibility of the solvent molecules to the helix even at high temperatures.
通过分子动力学模拟研究了烷基三甲基铵表面活性剂与聚（α，l-谷氨酸）形成的自组装复合物在稀氯仿溶液中的热稳定性。通过施加300至500 K的温度，我们在总共48 ns的时间内观察到多肽所采用的α-螺旋具有非凡的稳定性。表面活性剂链与聚阴离子之间形成的多重静电相互作用在这种稳定性中起着至关重要的作用，因为即使在高温下，它们也使得溶剂分子无法接近螺旋结构。
