Department of Applied Mathematics, University of Crete, GR-71409, Heraklion, Crete, Greece.
J Phys Chem B. 2013 Apr 18;117(15):3962-75. doi: 10.1021/jp311795b. Epub 2013 Apr 5.
Diphenylalanine (FF) is a very common peptide with many potential applications, both biological and technological, due to a large number of different nanostructures which it attains. The current work concerns a detailed study of the self-assembled structures of FF in two different solvents, an aqueous (H2O) and an organic (CH3OH) through simulations and experiments. Detailed atomistic molecular dynamics (MD) simulations of FF in both solvents have been performed, using an explicit solvent model. The self-assembling propensity of FF in water is obvious while in methanol a very weak self-assembling propensity is observed. We studied and compared structural properties of FF in the two different solvents and a comparison with a system of dialanine (AA) in the corresponding solvents was also performed. In addition, temperature-dependence studies were carried out. Finally, the simulation predictions were compared to new experimental data, which were produced in the framework of the present work. A very good qualitative agreement between simulation and experimental observations was found.
苯丙氨酸（FF）是一种非常常见的肽，由于它可以形成大量不同的纳米结构，因此具有许多潜在的生物学和技术应用。目前的工作涉及通过模拟和实验详细研究 FF 在两种不同溶剂（水（H2O）和甲醇（CH3OH））中的自组装结构。在这两种溶剂中，使用显式溶剂模型对 FF 进行了详细的原子分子动力学（MD）模拟。FF 在水中的自组装倾向很明显，而在甲醇中则观察到非常弱的自组装倾向。我们研究并比较了 FF 在两种不同溶剂中的结构特性，并与相应溶剂中丙氨酸（AA）系统进行了比较。此外，还进行了温度依赖性研究。最后，将模拟预测与本工作框架内产生的新实验数据进行了比较。模拟和实验观察之间存在非常好的定性一致性。
