German Helen W, Uyaver Sahin, Hansmann Ulrich H E
Department of Chemistry & Biochemistry, University of Oklahoma , 101 Stephenson Parkway, Norman, Oklahoma 73019-5251, United States.
J Phys Chem A. 2015 Mar 5;119(9):1609-15. doi: 10.1021/jp5077388. Epub 2014 Nov 6.
Using molecular dynamics, we study the self-assembly of phenylalanine with charged end-groups at various temperatures and concentrations. As in the case of diphenylalanine, we observe the formation of nanotubes; however, phenylalanine aggregates in layers of four, not six, molecules. The observed aggregates are consistent with recent experimental measurements of fibrils obtained from mice with phenylketonuria. We investigate the stability and the mechanism by which these tubular structures form and discuss potential toxicity mechanisms.
我们运用分子动力学方法，研究了在不同温度和浓度下带电荷端基的苯丙氨酸的自组装过程。与二苯丙氨酸的情况一样，我们观察到了纳米管的形成；然而，苯丙氨酸以四个而非六个分子层的形式聚集。所观察到的聚集体与近期从苯丙酮尿症小鼠获得的原纤维的实验测量结果一致。我们研究了这些管状结构形成的稳定性和机制，并讨论了潜在的毒性机制。
